6-Methylcoumarin
- Iupac Name：6-methylchromen-2-one
- CAS No.: 92-48-8
- Molecular Weight：160.172
- Modify Date.: 2022-11-01 22:35
- Introduction: 6-Methylcoumarin is a synthetic fragrance in cosmetics, toiletries and soaps.
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1. Names and Identifiers
- 1.1 Name
- 6-Methylcoumarin
- 1.2 Synonyms
2H-1-Benzopyran-2-one, 6-methyl- 6-MC 6-Methyl-1,2-benzopyrone 6-methyl-2h-1-benzopyran-2-on 6-methyl-2H-1-Benzopyran-2-one 6-Methyl-2H-chromen-2-one 6-Methyl-2-oxo-2H-benzopyran 6-Methyl-2-oxochronene 6-Methylbenzopyrone 6-Methyl-chromen-2-one 6-methyl-coumari 6-Methylcoumarinic anhydride 6-Methylcumarin Coumarin, 6-methyl- NSC 5870 Toncarine
- 1.3 CAS No.
- 92-48-8
- 1.4 CID
- 7092
- 1.5 EINECS(EC#)
- 202-158-8
- 1.6 Molecular Formula
- C10H8O2 (isomer)
- 1.7 Inchi
- InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
- 1.8 InChkey
- FXFYOPQLGGEACP-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=CC2=C(C=C1)OC(=O)C=C2
- 1.10 Isomers Smiles
- CC1=CC2=C(C=C1)OC(=O)C=C2
2. Properties
- 2.1 Density
- 1.2
- 2.1 Melting point
- 73-76℃
- 2.1 Boiling point
- 167 to 169° F (NTP, 1992)
- 2.1 Refractive index
- 1.5300 (estimate)
- 2.1 Flash Point
- 266° F (NTP, 1992)
- 2.1 Precise Quality
- 160.05200
- 2.1 PSA
- 30.21000
- 2.1 logP
- 2.10140
- 2.1 Appearance
- white crystalline powder
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- 6-Methylcoumarin has a somewhat coconut-like odor. The odor is also characterized as having a delicate fig or datesweetness. It has an almost bitter taste above 50 ppm, turning sweet and vanilla-like at lower levels.
- 2.4 Color/Form
- Powder
- 2.5 Decomposition
- When heated to decomposition it emits acrid smoke and irritating fumes.
- 2.6 Odor
- Somewhat dry, herbaceous (tonka-like) odor; also characterized as a delicate fig or date sweetness.
- 2.7 Physical
- PHYSICAL DESCRIPTION: White crystals with a flavor of vanilla. Insoluble in water;. (NTP, 1992)
- 2.8 Water Solubility
- Insoluble
- 2.9 Spectral Properties
- MASS: 5699 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
IR: 20151 (Sadtler Research Laboratories IR prism collection)
UV: 6723 (Sadtler Research Laboratories spectral collection)
1H: 2246(Sadtler Research Laboratories spectral collection)
- 2.10 Stability
- Stable at room temperature in closed containers under normal storage and handling conditions.
- 2.11 StorageTemp
- Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: A member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group.
- 3.2 General Description
- White crystals with a flavor of vanilla. Insoluble in water.
- 3.3 GHS Classification
- Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 971 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (97.01%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.
Precautionary Statement Codes
P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
- 3.4 Methods of Manufacturing
- By heating 6-methyl coumarin-3-carboxylic acid to 300-340 deg C; by condensation of p-cresoldisulfonic acid with fumaric acid; in the presence of H2SO4; by condensation of p-homosalicylic aldehyde with malonic acid; in the presence of aniline;, followed by heating to form the lactone; from salicylaldehyde; with propionic anhydride; and sodium propionate;.
- 3.5 Usage
- 6-Methylcoumarin is a synthetic fragrance in cosmetics, toiletries and soaps.
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- R22;R42/43
- 4.1 Safety Statements
- S22;S36/37;S45
- 4.1 Fire Hazard
- 6-Methylcoumarin is combustible.
- 4.2 DisposalMethods
- SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
- 4.3 Safety Profile
- Poison bysubcutaneous route. Moderately toxic byingestion. A skin irritant. Mutation datareported. Combustible liquid. When heatedto decomposition it emits acrid smoke andirritating fumes. 6-Methylcoumarin Preparation Products And Raw materials Raw materials
- 4.4 WGK Germany
- 3
- 4.4 RTECS
- GN7792000
- 4.4 Toxicity
-
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- GN7792000
- CHEMICAL NAME :
- Coumarin, 6-methyl-
- CAS REGISTRY NUMBER :
- 92-48-8
- BEILSTEIN REFERENCE NO. :
- 0004222
- LAST UPDATED :
- 199710
- DATA ITEMS CITED :
- 10
- MOLECULAR FORMULA :
- C10-H8-O2
- MOLECULAR WEIGHT :
- 160.18
- WISWESSER LINE NOTATION :
- T66 BOVJ H1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1680 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 253 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- >5 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
MUTATION DATA
- TYPE OF TEST :
- Cytogenetic analysis
- TEST SYSTEM :
- Rodent - hamster Lung
- DOSE/DURATION :
- 2500 umol/L
- REFERENCE :
- HEREAY Hereditas (Lund, Sweden). (Gjoerloffsgatan 121, S-261 34 Landskrona,
Sweden) V.1- 1947- Volume(issue)/page/year: 69,35,1971
*** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***
NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA :
NOES - National Occupational Exposure Survey (1983)
NOES Hazard Code - X5104
No. of Facilities: 12 (estimated)
No. of Industries: 1
No. of Occupations: 1
No. of Employees: 24 (estimated)
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H319 Causes serious eye irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Computational chemical data
- Molecular Weight: 160.172g/mol
- Molecular Formula: C10H8O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 160.052429494
- Monoisotopic Mass: 160.052429494
- Complexity: 220
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASAmAAyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqCOiCkwBEIqYeAwGAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==
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