Basic information
- CAS
117-98-6- Standard SMILES
CC(=O)OC1C=C(C)C2CC(=C(C)C)CC2C(C)C1- InChIKey
UAVFEMBKDRODDE-UHFFFAOYSA-N- Molecular formula
- C17H26O2
- Average molar mass
- 262.4 g/mol
- Monoisotopic mass
- 262.19328007
Overview
Vetiveryl acetate is a sesquiterpenoid.
Names & identifiers
- Preferred name
- Vetivert acetate
- IUPAC
- (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate
- English name
- 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl acetate
- Molecular formula
- C17H26O2
- Molecular weight
- 262.38714
Names & synonyms
Vetiveryl acetateVetivert acetate117-98-6Z5JO63XGNK6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, 6-acetateFEMA NO. 4218DTXSID608617504,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate6-AZULENOL, 1,2,3,3a,4,5,6,8a-OCTAHYDRO-2-ISOPROPYLIDENE-4,8-DIMETHYL-, ACETATERefChem:1100971DTXCID30810634DTXSID201057385
Show more names
Einecs 204-225-71,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene1,2,3,3a,4,5,6,8a-Octahydro-2-isopropyliden-4,8-dimethylazulen-6-ylacetat1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-6-azuleno a1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-6-azulenoacetate1,2,3,3a,4,5,6,8a-Octahydro-4,8-dimethyl-2-(1-methylethylidene)azulen-6-ol acetate6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, acetateacetic acid 2-isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl ester
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 427
Experimental & physicochemical properties
Fragrances
Fragrance Ingredient (Vetiverol, acetate) -> IFRA transparency List
Fragrance Ingredient (Vetiveryl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble to insoluble in water
Soluble (in ethanol)
Physical DescriptionColourless solid; Sweet woody aroma
Physicochemical properties
- Boiling point
- 346.64 °C · 346.64°C (rough estimate)
- Density
- 1.0298 · 1.0298 (rough estimate)
- refractive index
- 1.477 · 1.4770 (estimate)
- FEMA
- 4218 · 4218 | VETIVERYL ACETATE
- FLAVIS Number
- 9.821 · 09.821 | Vetiveryl acetate
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 322 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 0.5% (1 of 182) of reports.
Warning
Hazard information
Regulatory Information
Chemical: 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, acetate
Chemical: Vetiverol, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Vetiverol, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Irrit. 2 (20.9%)
Skin Sens. 1B (100%)
Safety data
- tsca
- TSCA listed
- Toxicity
- skn-rbt 500 mg/24H MOD FCTXAV 12,1011,74
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H317-H411
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, 6-acetate: ACTIVE
Suppliers5 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
广州市禄涞医药科技有限公司13660253774 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: Vetiveryl acetate is a sesquiterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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