Triacetin

Iupac Name：2,3-diacetyloxypropyl acetate

Molecular Weight：218.205

Modify Date.: 2023-06-04 10:41

Introduction: Triacetin has a very faint, fruity odor. It has a mild, sweet taste that is bitter above 0.05%. Colorless liquid; slight fatty odor; bittertaste. Slightly soluble in water;very soluble in alcohol, ether, and other organicsolvents. Combustible. Triacetin is a colorless, viscous liquid with a slightly fatty odor.ChEBI: A triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topic View more+

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1. Names and Identifiers

1.1 Name: Triacetin
1.2 Synonyms: 1,2,3-Propanetriol - acetic acid (1:3) 1,2,3-Propanetriol triacetate 1,2,3-Propanetriol, compd. with acetic acid (1:3) 1,2,3-Propanetriol, triacetate 1,2,3-Propanetriyl triacetate 1,2,3-Triacetoxypropane 1,2,3-Triacetylglycerol 1,3-Diacetyloxypropan-2-yl acetate 1VO1YOV1&1OV1Glyped 2,3-diacetyloxypropyl acetate EINECS 203-051-9 Enzactin FEMA 2007 Fungacetin GLYCERIN TRIACETATE glycerine triacetate GLYCEROL TRIACETATE GLYCERYL TRIACETATE MFCD00008716 Propane-1,2,3-triyl triacetate TRIACETIN (C2:0) Triacetine Triacetyl glycerin triacetyl glycerine

1.3 CAS No.: 102-76-1

1.4 CID: 5541

1.5 EINECS(EC#): 203-051-9

1.6 Molecular Formula: C9H14O6 (isomer)

1.7 Inchi: InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

1.8 InChkey: URAYPUMNDPQOKB-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(=O)OCC(COC(=O)C)OC(=O)C

1.10 Isomers Smiles: CC(=O)OCC(COC(=O)C)OC(=O)C

2. Properties

2.1 Density: 1.155

2.1 Melting point: 3℃

2.1 Boiling point: -78 °C

2.1 Refractive index: 1.429-1.433

2.1 Flash Point: 138°C c.c.

2.2 Precise Quality: 218.07900

2.2 PSA: 78.90000

2.2 logP: 0.04430

2.2 Solubility: 64.0 g/L (20 oC)

2.3 VaporDensity: 7.52 (vs air)

2.4 AnalyticLaboratory Methods: Identified using infrared absorption spectrum ... .

2.5 Appearance: colourless liquid with a bitter taste

2.6 AutoIgnition: 433°C

2.7 Storage: Triacetin is stable and should be stored in a well-closed, nonmetalliccontainer, in a cool, dry place.

2.8 Autoignition Temperature: 812 °F (433 °C)

2.9 Chemical Properties: Colorless, odorless oily liquid. It is miscible with ethanol, ether, benzene, chloroform and other organic solvents, soluble in acetone, insoluble in mineral oil. Slightly soluble in water. 25 ° C in water solubility of 5.9g / 100ml.

2.10 Color/Form: Colorless liquid
Colorless somewhat oily liquid

2.11 Contact Allergens: Triacetin is a component of cigarette filters, whichinduced a contact dermatitis in a worker at a cigarettemanufactory.

2.12 Decomposition: When heated to decomposition it emits acrid smoke and irritating fumes.

2.13 Odor: Slightly fatty odor

2.14 Physical: Colourless, somewhat oily liquid having a slightly fatty odour

2.15 Water Solubility: 64.0 g/L (20 oC)

2.16 Spectral Properties: Index of refraction = 1.4312 at 20 deg C/D
IR: 10967 (Sadtler Research Laboratories IR Grating Collection)
NMR: 242 (Varian Associates NMR Spectra Catalogue)
MASS: 36311 (NIST/EPA/MSDC Mass Spectral Database 1990 Version)

2.17 Stability: Stable. Incompatible with strong oxidizing agents. Combustible.

2.18 StorageTemp: Sealed in dry,Room Temperature

2.19 Toxicity Summary: IDENTIFICATION AND USE: Triacetin;, also known as glyceryl triacetate; (GTA), is a colorless liquid. It is reported to function as a cosmetic biocide, plasticizer, and solvent in cosmetic formulations. Triacetin; is also used as a cellulose; plasticizer in the manufacture of cigarette filters, as a carrier in fungicidal compositions, and to remove carbon dioxide; from natural gas. Triacetin; was affirmed as a GRAS (generally recognized as safe) human food ingredient by FDA. Triacetin; has been used experimentally for the treatment of Canavan disease, a fatal dysmyelinating genetic disorder associated with aspartoacylase deficiency, resulting in decreased brain acetate; levels and reduced myelin lipid synthesis in the developing brain. HUMAN EXPOSURE AND TOXICITY: In humans, commercial Triacetin; has caused ocular irritation but no injury. Triacetin; was not an irritant or a sensitizer in a clinical maximization study, and only very mild reactions were seen in a Duhring-chamber test using a 50% dilution. In sensitive individuals, it may cause slight irritation. ANIMAL STUDIES: Triacetin; is moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. The symptoms of toxicity with triacetin; are primarily weakness and ataxia. Animals near death exhibit severe dyspnea, muscular tremors, and occasional convulsions, usually 2-22 min after the injection. Also various degrees of hemorrhage in the lung have been observed. It does not appear to affect the liver, spleen, heart, or kidneys. In short-term feeding studies, triacetin; affected weight gain. Rats that were fed diets containing 30% triacetin; as a starch substitute for 3 to 4 or 12 to 13 weeks, showed relatively poor growth. Liver enlargement was observed in all animals. Triacetin; was not toxic in short-term studies when administered via inhalation or parenterally or in subchronic studies when administered via feed or inhalation. Triacetin; was, at most, slightly irritating to guinea pig skin. However, in one study, it caused erythema, slight edema, alopecia, and desquamation. Triacetin; was not sensitizing in guinea pigs. Triacetin; caused some irritation in rabbit eyes. In a study performed on dogs, it was found that intra-gastric infusion of 1.0%-2.0% triacetin; delays gastric emptying by increasing proximal stomach receptive volume, temporarily inhibiting gastric antral contractions and facilitating duodenal contractions. In a study using triacetin; as a method of delivering metabolizable acetate; to the brain of rats suffering traumatic brain injury, it was found that triacetin; administration significantly increased the levels of both NAA (N-acetylaspartate;) and ATP; in the injured hemisphere 4 and 6 days after injury, and also resulted in significantly improved motor performance in rats 3 days after injury. Triacetin;, with and without metabolic activation, was not mutagenic in the Ames assay using Salmonella typhimurium strains TA98, TA100, TA1535, TA153 with or without activation. It was also not mutagenic in an in vivo assay using Drosophila.

3. Use and Manufacturing

3.1 Definition: ChEBI: A triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections.

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 1232 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1230 of 1232 companies. For more detailed information, please visit ECHA C&L website

Of the 1 notification(s) provided by 2 of 1232 companies with hazard statement code(s):

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

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
P210, P233, P240, P241, P242, P243, P261, P264, P272, P280, P302+P352, P303+P361+P353, P321, P332+P313, P333+P313, P362, P363, P370+P378, P403+P235, and P501

3.3 Methods of Manufacturing: ... By acetylation of glycerol;; ... by reaction of oxygen; with a liquid phase mixture of allyl acetate; and acetic acid; using a bromide; as catalyst.

3.4 Produe Method: Triacetin is prepared by the esterification of glycerin with aceticanhydride.

4. Safety and Handling

4.1 Risk Statements: S23-S24/25

4.1 Safety Statements: S24/25

4.1 Exposure Standards and Regulations: Substance added directly to human food affirmed as generally recognized as safe (GRAS).
An ingredient whose use in food or food packaging is subject to a prior sanction or approval within the meaning of section 201(s)(4) of the Act is exempt from classification as a food additive. ... Substances classified as plasticizers, when migrating from food-packaging material shall include: ... triacetin.
Triacetin used as a general purpose food additive in animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing or feeding practice.
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: triacetin is included in topical antifungal drug products.

4.2 Octanol/Water Partition Coefficient: log Kow = 0.25

4.3 Other Preventative Measures: SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

4.4 Cleanup Methods: AEROBIC: Triacetin, present at 100 mg/L, reached 91-94% of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/L and the Japanese MITI test(1). Using a rapid infiltration system for treating primary and secondary effluents, triacetin, present in a feed solution at a concentration of 0.094 ug/L, was not detected in the column effluent(2). The specific loss process was not identified(2).
Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent and remove to safe place. Do NOT wash away into sewer.

4.5 DisposalMethods: 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.

4.6 RIDADR: NONH for all modes of transport

4.6 Fire Fighting Procedures: To fight fire use alcohol foam, water, carbon dioxide, dry chemical
In case of fire: keep drums, etc., cool by spraying with water.

4.7 FirePotential: Slight when exposed to heat, flame or powerful oxidizers.

4.8 Safety Profile: Poison by ingestion.Moderately toxic by intraperitoneal,subcutaneous, and intravenous routes. Aneye irritant. Combustible when exposed toheat, flame, or powerful oxidizers. To fightfire, use alcohol foam, water, CO2, drychemical. When heated to decomposition itemits acrid smoke and irritating fumes.

4.9 Formulations/Preparations: GRADES: Technical; CP; ND; FCC
Food-grade Triacetin must be at least 98.5% C9H14O6, and it must not contain >5 mg/kg heavy metals (as Pb) or>0.2% water.
USP-grade Triacetin must contain not less than 97.0% and not greater than 100.5% C9H14O6, calculated on the anhydrous basis
Trade names: Enzaactin; Estoll 1581; Fungacetin; Glyped; Kessocoflex TRA; Kadoflex triacetin; Only-Clear Nail; Priacetin 1581; Ujostabil; and Vanay.
Enzactin (Ayerst). Topical: aerosol 15% in 3 oz containers; cream 250 mg/g in 1 oz containers; powder 33.3% in 1 1/2 oz containers.
Fungoid Tincture (Pedinol): Solution: Triacetin, cetylpyridinium chloride, chloroxylenol, benzyl alcohol, acetone, benzalkonium chloride (in 30 mL and pint). Fungoid (Pedinol) Solution: Triacetin, PEG-8, cetylpyridinium chloride, chloroxylenol and benzalkonium chloride (in 15 mL). Fungoid Cream (Pedinol) Cream: Triacetin, cetylpyridinium chloride, chloroxylenol, mineral oil, lanolin, propylene glycol, parabens in a vanishing cream base (in 30 g).

4.10 Incompatibilities: Triacetin is incompatible with metals and may react with oxidizingagents. Triacetin may destroy rayon fabric.

4.11 WGK Germany: 1

4.11 RTECS: AK3675000

4.11 Protective Equipment and Clothing: Eye irritant

4.12 Reactivities and Incompatibilities: Not compatible with strong oxidizing agents.

4.13 Skin, Eye, and Respiratory Irritations: Eye irritant

4.14 Safety: Safety Information of Triacetin (CAS NO.102-76-1):
Safety Statements: 23-24/25
23:? Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)?
24:? Avoid contact with skin?
25:? Avoid contact with eyes?

4.15 Specification: ?Triacetin ,its CAS NO. is 102-76-1,the synonyms is 1,2,3-Propanetriol triacetate ; 1,2,3-Propanetriyl triacetate ; 4-02-00-00253 (Beilstein Handbook Reference) ; AI3-00661 ; Acetin, tri- ; BRN 1792353 ; EINECS 203-051-9 ; Enzactin ; FEMA Number 2007 ; Fungacetin ; Glyceryl triacetate ; Glyped ; HSDB 585 ; Kesscoflex TRA ; Kodaflex triacetin ; NSC 4796 ; Triacetyl glycerine ; UNII-XHX3C3X673 ; Vanay .

4.16 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	1500mg/kg (1500mg/kg)	?	Food and Cosmetics Toxicology. Vol. 16, Pg. 879, 1978.
frog	LDLo	oral	150mg/kg (150mg/kg)	?	Food and Cosmetics Toxicology. Vol. 16, Pg. 879, 1978.
guinea pig	LDLo	intramuscular	1740mg/kg (1740mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Journal of Pharmacology and Experimental Therapeutics. Vol. 76, Pg. 189, 1942.
mouse	LD50	intraperitoneal	1400mg/kg (1400mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: STIFFNESS	Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 22, Pg. 368, 1963.
mouse	LD50	intravenous	1600mg/kg (1600mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Acta Physiologica Scandinavica. Vol. 40, Pg. 338, 1957.
mouse	LD50	oral	1100mg/kg (1100mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: STIFFNESS	Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 22, Pg. 368, 1963.
mouse	LD50	subcutaneous	2300mg/kg (2300mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Proceedings of the Society for Experimental Biology and Medicine. Vol. 46, Pg. 26, 1941.
rabbit	LD50	intravenous	750mg/kg (750mg/kg)	?	Food and Cosmetics Toxicology. Vol. 16, Pg. 879, 1978.
rat	LD50	intraperitoneal	2100mg/kg (2100mg/kg)	?	Food and Cosmetics Toxicology. Vol. 16, Pg. 879, 1978.
rat	LD50	oral	3gm/kg (3000mg/kg)	?	AMA Archives of Industrial Health. Vol. 21, Pg. 28, 1960.
rat	LD50	subcutaneous	2800mg/kg (2800mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Proceedings of the Society for Experimental Biology and Medicine. Vol. 46, Pg. 26, 1941.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Raman : 4880 A,200 M,liquid

Mass

7. Synthesis Route

102-76-1Total: 2 Synthesis Route

64-19-7 144 Suppliers

56-81-5 1006 Suppliers

93713-40-7

102-62-5 3 Suppliers

102-76-1 300 Suppliers

116-09-6 81 Suppliers

Literatures:
Catalysis Communications, , vol. 11, # 12 p. 1036 - 1039
Yield: null

96-11-7 49 Suppliers

127-08-2 417 Suppliers

63915-88-8

102-76-1 300 Suppliers

Literatures:
Mereshkowski Justus Liebigs Annalen der Chemie, 1923 , vol. 431, p. 238
Yield: null

8. Other Information

8.0 Merck: 14,9589

8.1 BRN: 1792353

8.2 Chemical properties: Colorless, odorless oily liquid. It is miscible with ethanol, ether, benzene, chloroform and other organic solvents, soluble in acetone, insoluble in mineral oil. Slightly soluble in water. 25 ° C in water solubility of 5.9g / 100ml.

8.3 Uses

As a plasticizer and fragrance fixative, ink solvent, also used in medicine and dye synthesis.
As a chromatographic fixative, solvent, toughener and fragrance fixative.
Humectants; carrier solvents; plasticizers; it can absorb carbon dioxide from the natural gas.
In the production of cosmetics, pharmaceuticals and dyes, plasticizers for cigarette filter rods, and so on.
Applied in cosmetics, casting, medicine, dyes and other industries. This product is non-toxic, non-irritating.
As the substrate for the determination of lipase, perfume fixative, solvent, gas chromatographic fixative (maximum temperature of 85 ℃, solvent: methanol, chloroform), separation of gas and aldehyde analysis.

8.4 Production: It can be derived from the esterification of glycerol and acetic acid. After preheating glycerol to 50-60 ° C, add acetic acid, benzene and sulfuric acid. Heat and stir for refluxing dehydration, and recycle the benzene. Then add acetic anhydride for heating of 4h. After cooling, the mixture was neutralized with 5% sodium carbonate to pH 7, and the crude layer was dried and the crude oil was dried with calcium chloride. Distill under reduced pressure, collect the 128-131 ° C (0.93 kPa) fraction, namely glycerol triacetate.

8.5 Content analysis: Accurately weigh about 1g of the sample, put it into a suitable pressure bottle, add 25 mL of 1mol / L. potassium hydroxide solution and 15 mL of isopropyl alcohol, add stopper, wrap with cloth and put it in a canvas bag. Put it into the water bath of 98 ℃ ± 2 ℃ for 1h, and the water level in the water bath should be slightly higher than the bottle level. Take the bottle out from the bag, cool it to room temperature in the air, unfold the cloth and stopper to release the residual pressure in the bottle, and then remove the cloth. Add 6 to 8 drops of phenolphthalein test solution (TS-167), apply 0.5mol / L sulfuric acid for titration of excess alkali until the pink could just disappeared. At the same time, perform a blank test. Each mL of 0.5mol / L sulfuric acid is equivalent to 36.37 mg of glyceryl triacetate (C9H14O6).

8.6 Toxicity: ADI is not subject to special provisions (FAO / WHO, 2001).
GR.AS (FDA, § 182.1901, 2000).
LD50 3000mg / kg (rat, oral).

8.7 Description: § 184.1901(a) Triacetin (C8H14O6), also known as 1,2,3-propanetriol triacetate or glyceryl triacetate, is the triester of glycerin and acetic acid. Triacetin can be prepared by heating glycerin with acetic anhydride alone or in the presence of finely divided potassium hydrogen sulfate. It can also be prepared by the reaction of oxygen with a liquid-phase mixture of allyl acetate and acetic acid using a bromide salt as a catalyst.

8.8 Chemical Properties: Triacetin has a very faint, fruity odor. It has a mild, sweet taste that is bitter above 0.05%.

8.9 Chemical Properties: Colorless liquid; slight fatty odor; bitter taste. Slightly soluble in water; very soluble in alcohol, ether, and other organic solvents. Combustible.

8.10 Chemical Properties: Triacetin is a colorless, viscous liquid with a slightly fatty odor.

8.11 Originator: Enzactin,Ayerst,US,1957

8.12 Occurrence: Reported found in papaya.

8.13 Uses: Triacetin, a component of cigarette filters, induced a contact dermatitis in a worker at a cigarette manufacturers.

8.14 Uses: Triacetin is a colorless, oily liquid of slight fatty odor and bitter taste. It is soluble with water and is miscible with alcohol and ether. It functions in foods as a humectant and solvent.

8.15 Uses: As fixative in perfumery; solvent in manufacture of celluloid, photographic films. Technical triacetin (a mixture of mono-, di-, and small quantities of triacetin) as a solvent for basic dyes, particularly indulines, and tannin in dyeing.

8.16 Definition: ChEBI: A triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections.

8.17 Production Methods: Triacetin is prepared by the esterification of glycerin with acetic anhydride.

8.18 Preparation: By direct reaction of glycerol with acetic acid in the presence of Twitchell’s reagent, or in benzene solution of glycerol and boiling acetic acid in the presence of a cationic resin (Zeo-Karb H) pretreated with dilute H2SO4.

8.19 Manufacturing Process: 200 grams of allyl acetate, 450 grams of glacial acetic acid and 3.71 grams of cobaltous bromide were charged to the reactor and the mixture was heated to 100°C. Pure oxygen was then introduced into the reactor below the surface of the liquid reaction mixture at the rate of 0.5 standard cubic feet per hour. Initially, all of the oxygen was consumed, but after a period of time oxygen introduced into the mixture passed through unchanged. During the course of the reaction, a small quantity of gaseous hydrogen bromide (a total of 1.9 grams) was introduced into the reaction zone, along with the oxygen. The reaction was allowed to continue for 6 hours following which the reaction mixture was distilled. Essentially complete conversion of the allyl acetate took place. A yield of 116 grams of glycerol triacetate was obtained, this being accomplished by distilling the glycerol triacetate overhead from the reaction mixture, at an absolute pressure of approximately 13 mm of mercury.

8.20 Therapeutic Function: Topical antifungal

8.21 Taste threshold values: Sweet and creamy with an oily mouthfeel.

8.22 General Description: Triacetin is a triester of glycerin and acetic acid that occurs naturally in papaya. It is mainly used as a synthetic flavoring agent in ice-creams, nonalcoholic beverages and baked goods.

8.23 Usage: Glycerol triacetate is used as a food additive and as a solvent in flavorings. It acts as an excipient in pharmaceutical products where it is used as a humectant and a plasticizer. It is also used as a fuel additive, as an antiknock agent, adhesives and sealant chemicals, fillers, intermediates and process regulators.

9. Computational chemical data

Molecular Weight: 218.205g/mol
Molecular Formula: C₉H₁₄O₆
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 218.07903816
Monoisotopic Mass: 218.07903816
Complexity: 229
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 78.9
Heavy Atom Count: 15
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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAABAAAAAAACAAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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