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Home> Encyclopedia > Hot Product Listed 1   > 13-cis-Vitamin A acid
4759-48-2 structure

13-cis-Vitamin A acid

Iupac Name:(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CAS No.:4759-48-2
EINECS(EC#): 225-296-0
Molecular Weight:300.442
Molecular Formula:C20H28O2 (isomer)
Names and Identifiers
Synonyms

(13-cis)-Retinoate (13-cis)-Retinoic acid (13cis)-retinoic acid (2z,4e)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-2,4,6,8-nonatetraenoic acid (2Z,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic Acid (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoate (2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid (2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid (2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (2z,4e6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid (7e,9e,11e,13z)-retinoic acid 13 cis retinoic acid 13 cis-retinoic acid 13-cis ra 13-cis retinoic acid 13-cis-retinoic acid 13-cis-retinoic acid, >=98% (hplc) 13-cis-retinoic acid,isotretinoin 13-cis-retinoic acid|||retinoid analogues 13cra 13-ra 24210-EP2311808A1 24210-EP2311829A1 24210-EP2314590A1 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)2-cis-4-trans-6-trans-8-trans-nonatetraenoic acid 4-09-00-02388 (Beilstein Handbook Reference) 4759-48-2 5952-EP0930075A1 5952-EP2295426A1 5952-EP2311840A1 59I482 absorica absorica (tn) AC1NQZZ4 accure accutane accutane (tn) AKOS015841158 AMBAP302-79-4 amnesteem amnesteem (tn) AN-15746 BCP18950 bdbm50031459 BML2-E07 BPBIO1_000080 BRD-K76723084-001-05-9 brn 1885770 BSPBIO_000072 BSPBIO_001331 BSPBIO_003345 C07058 cas-4759-48-2 cc-29726 CCG-205158 ccris 4286 Certified Reference Material CHEBI:6067 CHEMBL547 cip-isotretinoin cis retinoic acid cis-ra cis-Retinoate cis-Retinoic acid claravi (tn) claravis clarus (tn) cpd000471891 CS-1864 D00348 D00DKK DB00982 decutan (tn) DS-3367 DSSTox_CID_3177 DSSTox_GSID_23177 DSSTox_RID_76906 DTXSID4023177 EH28UP18IF einecs 225-296-0 EU-0101081 gtpl7600 HMS1361C13 HMS1568D14 HMS1791C13 HMS1921D08 HMS1989C13 HMS2092N07 HMS2095D14 HMS2233A07 HMS3259J09 HMS3263I04 HMS3402C13 HMS3712D14 hsdb 3929 HY-15127 I14-16776 IDI1_033801 isoretinoin Isosuprea Lidose Isotane isotane (tn) isotretinoin isotretinoin (usp) isotretinoin [usan:ban:inn] isotretinoin [usan:inn:ban] Isotretinoin [USAN:USP:INN:BAN] Isotretinoin for peak identification, European Pharmacopoeia (EP) Reference Standard isotretinoin retinoic acid isotretinoin zinc salt, 13 cis isomer isotretinoin zinc salt, 13-cis-isomer Isotretinoin, European Pharmacopoeia (EP) Reference Standard Isotretinoin, Pharmaceutical Secondary Standard Isotretinoin, United States Pharmacopeia (USP) Reference Standard Isotretinoin? isotretinoina isotretinoine isotretinoine [inn-french] isotretinoino isotretinoino [inn-spanish] isotretinoinum isotretinoinum [inn-latin] isotretinon Isotretion isotrex izotek (tn) LMPR01090021 LOPAC0_001081 LP01081 LS-143465 mfcd00079542 MLS001074662 MOLPORT-003-666-394 Myorisan NC00635 NCGC00094358-01 NCGC00094358-02 NCGC00094358-03 NCGC00094358-04 NCGC00094358-05 NCGC00094358-06 NCGC00094358-07 NCGC00094358-08 NCGC00094358-09 NCGC00094358-10 NCGC00094358-11 NCGC00094358-12 NCGC00094358-13 NCGC00094358-14 NCGC00094358-15 NCGC00257647-01 NCGC00261766-01 neovitamin a acid NSC758156 NSC-758156 oratane (tn) Pharmakon1600-01502013 PRESTWICK_642 PRESTWICK2_000256 PRESTWICK3_000256 R 3255 R0088 retinoic acid, (13cis)- retinoic acid, 13-cis- ro 4 3780 ro 43780 ro 4-3780 ro-43780 ro-4-3780 roaccutan roaccutane roaccutane (tn) roacutan RP17638 SAM002548955 SBI-0051051.P003 SC-18589 SCHEMBL38299 SHGAZHPCJJPHSC-XFYACQKRSA-N smr000471891 sotret sotret (tn) SPECTRUM1502013 SPECTRUM5_001795 SPECTRUM5_001937 SR-01000076103 SR-01000076103-10 SR-01000076103-2 SR-01000076103-5 SR-01000076103-6 SR-01000076103-9 teriosal Tox21_200093 tox21_501081 UNII-EH28UP18IF Zenatane ZINC3792789

Inchi
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
InChkey
SHGAZHPCJJPHSC-XFYACQKRSA-N
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Isomers Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C
Properties
Appearance
yellowish crystalline powder
Density
1.011
Melting Point
174-177℃
Boiling Point
462.8 °C at 760 mmHg
Vapour
1.0X10-7 mm Hg @ 25 deg C /Estimated/
Flash Point
350.6 °C
Solubility
insoluble in water
Color/Form
Reddish-orange plates from isopropyl alcohol
Yellowish to orange crystalline powder
Other physical and chemical properties
PHYSICAL DESCRIPTION: Yellow-orange to orange crystalline powder; orange-brown chunky solid. (NTP, 1992)
Stability
Stable, but probably air and light sensitive. Combustible. Incompatible with strong oxidizing agents.
HS Code
2942000000
Storage temp
?20°C
Spectral properties
Max absorption: 354 nm (Epsilon=39,800)
Safety and Handling
Hazard Codes
T
Risk Statements
R36/37/38;R61
Safety Statements
S26;S37/39;S45;S53
Safety

Hazard Codes:?ToxicT
Risk Codes:?61-36/37/38-20/21/22
R61:May cause harm to the unborn child.?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety?Codes:?53-26-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical
advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the
label whenever possible.)
S53: Avoid exposure - obtain special instructions before use.
WGK Germany: 3
RTECS: VH6440000
Poison by intraperitoneal route. Moderately toxic by ingestion. A human teratogen by ingestion with fetal developmental abnormalities of the skin and appendages and other postnatal effects. Human reproductive effects. Human systemic effects: decreased immune response, diarrhea, hypermotility, irritative dermatitis, sweating. Human mutation data reported. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating fumes.

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
child TDLo oral 30mg/kg/21W (30mg/kg) MUSCULOSKELETAL: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): "DERMATITIS, IRRITATIVE: AFTER SYSTEMIC EXPOSURE"

SKIN AND APPENDAGES (SKIN): NAILS: OTHER
American Journal of Diseases of Children. Vol. 142, Pg. 316, 1988.
child TDLo oral 360mg/kg/26W- (360mg/kg) SKIN AND APPENDAGES (SKIN): SWEATING: OTHER CUTIS; Cutaneous Medicine for the Practitioner. Vol. 38, Pg. 275, 1986.
man TDLo oral 24mg/kg/4W-I (24mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

GASTROINTESTINAL: OTHER CHANGES
Gastroenterology. Vol. 93, Pg. 606, 1987.
man TDLo oral 37mg/kg/5W-I (37mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, IRRITATIVE: AFTER SYSTEMIC EXPOSURE"

IMMUNOLOGICAL INCLUDING ALLERGIC: DECREASED IMMUNE RESPONSE
Archives of Dermatology. Vol. 122, Pg. 815, 1986.
man TDLo unreported 21mg/kg/3W-I (21mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" British Medical Journal. Vol. 290, Pg. 820, 1985.
mouse LD50 intraperitoneal 138mg/kg (138mg/kg) ? "The Retinoids, Vol.2," Sporn, M.B., et al., eds., New York, Academic Press, Inc., 1984Vol. 2, Pg. 287, 1984.
mouse LD50 oral 3389mg/kg (3389mg/kg) ? "The Retinoids, Vol.2," Sporn, M.B., et al., eds., New York, Academic Press, Inc., 1984Vol. 2, Pg. 287, 1984.
rabbit LD50 oral 1960mg/kg (1960mg/kg) ? "The Retinoids, Vol.2," Sporn, M.B., et al., eds., New York, Academic Press, Inc., 1984Vol. 2, Pg. 287, 1984.
rat LD50 intraperitoneal 901mg/kg (901mg/kg) ? Journal of the American Academy of Dermatology. Vol. 6, Pg. 652, 1982.
rat LD50 oral > 4gm/kg (4000mg/kg) ? Journal of the American Academy of Dermatology. Vol. 6, Pg. 652, 1982.
women TDLo oral 56mg/kg/8W-I (56mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, IRRITATIVE: AFTER SYSTEMIC EXPOSURE" CUTIS; Cutaneous Medicine for the Practitioner. Vol. 37, Pg. 115, 1986.

Cleanup Methods
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Spills. Emergency procedures to cover spills or inadvertent release of hazardous drugs should be included in the facility's overall heath and safety program. Incidental spills and breakages should be cleaned up immediately by a properly protected person trained in the appropriate procedures.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Spills: ... Personnel Contamination. Contamination of protective equipment or clothing, or direct skin or eye contact should be treated by: immediately removing the gloves or gown; immediate cleansing of the affected skin with soap and water; flooding of an affected eye at an eyewash fountain or with water or isotonic eyewash designated for that purpose for at least 15 minutes; obtaining medical attention; documenting the exposure in the employee's medical record.
Formulations/Preparations
Oral: Capsules, liquid-filled: 10 mg Accutane (with Parabens) (Roche), Amnesteem (Bertek), Claravis (Barr), Sotret (with parabens) (Ranbaxy); 20 mg Accutane (with Parabens) (Roche), Amnesteem (Bertek), Claravis (Barr), Sotret (with parabens) (Ranbaxy); 30 mg Sotret (with parabens) (Ranbaxy); 40 mg Accutane (with Parabens) (Roche), Amnesteem (Bertek), Claravis (Barr), Sotret (with parabens) (Ranbaxy).
IN CREAMS AND ... IN GEL FORMULATIONS. [DEPAOLIS AM; J CHROMATOGR 258: 314-19 (1983)] PubMed Abstract
Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl isotretinoin, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
Other Preventative Measures
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ The equipment and procedures for protection of workers in this record are primarily intended to protect the health of workers involved in: (1) the bulk production/manufacture or packaging of the material (2) transport, delivery and storage of the bulk material (3) the formulation of the individual drug at the health care facility to be administered to the patient. Once the drug is prepared for individual administration to the patient, health care workers handling the drug in that form and concentration may follow precautions consistent with handling any other drug similarly prepared /SRP/.
All provisions of the OSHA Hazard Communication Standard are in effect in all industries, including employers whose employees are exposed to Food and Drug Administration (FDA) regulated drugs that pose a hazard. If hazardous FDA-regulated drugs are administered by injection or orally, they would be covered by the HCS. ...The scope and application of HCS exempts drugs that are in solid final form, as per 29 CFR 1910.1200(b)(6)(viii). The final form exemption would also apply to tablets or pills that are occasionally crushed, if the pill or tablet is not designed to be dissolved or crushed prior to administration.
The OSHA Hazard Communication Standard only applies to pharmaceuticals that the drug manufacturer has determined to be hazardous and that are known to be present in the workplace in such a manner that employees are exposed under normal conditions of use or in a foreseeable emergency. The pharmaceutical manufacturer and the importer have the primary duty for the evaluation of chemical hazards. The employer may rely upon the hazard determination performed by the pharmaceutical manufacturer or importer.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Accidental contamination of the health-care environment, resulting in exposure of personnel, patients, visitors, and family members to hazardous substances, is prevented by maintaining the physical integrity and security of packages of hazardous drugs. 1. Access to all areas where hazardous drugs are stored is limited to specified authorized staff. 2. A method should be present for identifying to personnel those drugs that require special precautions ? . One way to accomplish this is to apply appropriate warning labels to all hazardous drug containers, shelves, and bins where the drug products are stored. ... 3. A method of identifying, for patients and family members, those drugs that require special precautions in the home should be in place. This may be accomplished in the health-care setting, by providing specific labeling for discharge medications, along with written instructions. 4. Methods for identifying shipping cartons of hazardous drugs should be required from manufacturers and distributors of these drugs. 5. Written procedures for handling damaged packages of hazardous drugs should be maintained. Personnel involved in shipping and receiving hazardous drugs should be trained in these procedures, including the proper use of protective garments and equipment. /Cytotoxic and hazardous drugs/
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ The American Society of Hospital Pharmacists recommends that hazardous drug preparation be performed in a restricted, preferably, centralized area. Signs restricting the access of unauthorized personnel are to be prominently displayed. Eating, drinking, smoking, chewing gum, applying cosmetics, and storing food in the preparation area should be prohibited.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Horizontal airflow work benches provide an aseptic environment for the preparation of injectable drugs. However, these units provide a flow of filtered air originating at the back of the work space and exiting toward the employee using the unit. Thus, they increase the likelihood of drug exposure to both the preparer and other personnel in the room. As a result, the use of horizontal Biological Safety Cabinets is contra-indicated in the preparation of hazardous drugs. Smoking, drinking, applying cosmetics, and eating where these drugs are prepared, stored, or used also increase the chance of exposure /and should be prohibited/.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Contaminated materials used in the preparation and administration of hazardous drugs, such as gloves, gowns, syringes and vials, present a hazard to support and housekeeping staff. The use of properly labeled, sealed and covered disposal containers, handled by trained and protected personnel, should be routine, and is required under the Bloodborne Pathogens Standard if such items are contaminated with blood or other potentially infectious materials. Hazardous drugs and contaminated materials should be disposed of in accordance with federal, state, and local laws. Disposal of some of these drugs is regulated by the EPA. Drugs that are unused commercial chemical products and are considered by the EPA to be toxic wastes must be disposed of in accordance with 40 CFR part 261. Spills can also represent a hazard; the employer should ensure that all employees are familiar with appropriate spill procedures.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Where hazardous drugs ... are used in the workplace, sound practice dictates that a written Hazardous Drug Safety and Health Plan be developed ... should be readily available and accessible to all employees, including temporary employees, contractors, and trainees. ...The American Society of Hospital Pharmacists recommends that the Hazardous Drug Safety and Health Plan be reviewed and its effectiveness reevaluated at least annually and updated as necessary.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Class II or III Biological Safety Cabinets (BSC) that meet the current National Sanitation Foundation Standard should minimize exposure to hazardous drugs during preparation. ... Use of a dedicated BSC, where only hazardous drugs are prepared, is prudent practice. ... The cabinet should be cleaned according to the manufacturer's instructions. ? Decontamination should consist of surface cleaning with water and detergent followed by thorough rinsing. ... The ASHP recommends that BSCs be serviced and certified by a qualified technician every six months or any time the cabinet is moved or repaired.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Work equipment. NIH has recommended that work with hazardous drugs be carried out in a Biological Safety Cabinet on a disposable, plastic-backed paper liner. The liner should be changed after preparation is completed for the day or after a shift, whichever comes first. Liners should also be changed after a spill. Syringes and IV sets with Luer-lock fittings should be used for hazardous drugs. Syringe size should be large enough so that they are not full when the entire drug dose is present. A covered disposable container should be used to contain excess solution. A covered sharps container should be in the Biological Safety Cabinet. The ASHP recommends that hazardous drug-labeled plastic bags be available for all contaminated materials (including gloves, gowns, and paper liners), so that contaminated material can be immediately placed in them and disposed of in accordance with ASHP recommendations.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Labeling. In addition to standard pharmacy labeling practices, all syringes and IV bags containing hazardous drugs should be labeled with a distinctive warning label, such as: SPECIAL HANDLING/DISPOSAL PRECAUTIONS. Those hazardous drugs covered under OSHA's Hazard Communication Standard must also have labels in accordance with section (f) of the standard to warn employees handling the drug(s) of the hazards.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Waste Disposal. Equipment. Thick, leak-proof plastic bags, colored differently from other hospital trash bags, should be used for routine accumulation and collection of used containers, discarded gloves, gowns, and any other disposable material. Bags containing hazardous chemicals (as defined by Section C of OSHA's Hazard Communication Standard), shall be labeled in accordance with Section F of the Hazard Communication Standard where appropriate. Where the Hazard Communication Standard does not apply, labels should indicate that bags contain hazardous drug-related wastes. Needles, syringes, and breakable items not contaminated with blood or other potentially infectious materials should be placed in a "sharps" container before they are stored in the waste bag. Such items that are contaminated with blood or other potentially infectious material must be placed in a "sharps" container. ... Handling. Prudent practice dictates that every precaution be taken to prevent contamination of the exterior of the container. Personnel disposing of hazardous drug waste should wear gowns and protective gloves when handling waste containers with contaminated exteriors. Prudent practice further dictates that such a container with a contaminated exterior be placed in a second container in a manner that eliminates contamination of the second container. Disposal. Hazardous drug-related wastes should be handled separately from other hospital trash and disposed of in accordance with applicable EPA, state, and local regulations for hazardous waste.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Transport. Hazardous drugs should be securely capped or sealed, placed in sealed clear plastic bags, and transported in containers designed to avoid breakage. Personnel involved in transporting hazardous drugs should be trained in spill procedures, including sealing off the contaminated area and calling for appropriate assistance.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ All personnel involved with the transportation, preparation, administration, and disposal of cytotoxic and hazardous substances should continually be updated on new or revised information on safe handling of cytotoxic and hazardous substances. Policies and procedures should be updated accordingly.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Prospective temporary and permanent employees who may be required to work with hazardous drugs should be so notified and should receive adequate information about the policies and procedures pertaining to their use. This notification should be documented during the interview process and retained as part of the employment record for all employees.
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Until the reproductive risks (or lack thereof) associated with handling hazardous drugs within a safety program have been substantiated, staff who are pregnant or breast-feeding should be allowed to avoid contact with these drugs. Policies should be in effect that provide these individuals with alternative tasks or responsibilities if they so desire.
Protective Equipment and Clothing
Gloves:/ latex gloves should be used for the preparation of hazardous drugs unless the drug-product manufacturer specifically stipulates that some other glove provides better protection. Thicker, longer latex gloves that cover the gown cuff are recommended for use with hazardous drugs. Gloves with minimal or no powder are preferred?double gloving is recommended if it does not interfere with an individual's technique. /Hazardous drugs not in solid final form/
A protective disposable gown made of lint-free, low-permeability fabric with a closed front, long sleeves, and elastic or knit closed cuffs should be worn /during preparation of hazardous drugs/. The cuffs should be tucked under the gloves. If double gloves are worn, the outer glove should be over the gown cuff and the inner glove should be under the gown cuff. /Hazardous drugs not in solid final form/
Where a biological safety cabinet is not currently available, a NIOSH-approved respirator appropriate for the hazard must be worn /during preparation of hazardous drugs/. /Hazardous drugs not in solid final form/
Whenever splashes, sprays, or aerosols of hazardous drugs may be generated that can result in eye, nose, or mouth contamination, chemical-barrier face and eye protection must be provided and used in accordance with 29 CFR 1910.133. /Hazardous drugs/
Specification

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.?
Handling: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage: Do not store in direct sunlight. Store in a tightly closed container. Store in a dry area. Store in freezer.

Report

Reported in EPA TSCA Inventory.

Disposal Methods
/PRECAUTIONS FOR CYTOTOXIC AND HAZARDOUS DRUGS:/ Regulatory agencies such as the EPA and state solid and hazardous waste agencies and local air and water quality control boards must be consulted regarding the classification and appropriate disposal of drugs that are defined as hazardous or toxic chemicals.
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:300.442g/mol
  • Molecular Formula:C20H28O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.3
  • Exact Mass:300.209
  • Monoisotopic Mass:300.209
  • Complexity:567
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgCI AiDSCAAAAAAgAAAICAAAAEgIBAIAAQAAEAAAgAAIkQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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