Vetiverol
Basic information
- CAS
68129-81-7- Standard SMILES
CC1=CC(O)CC(C)C2CC(=C(C)C)CC12- InChIKey
INIOTLARNNSXAE-UHFFFAOYSA-N- Molecular formula
- C15H24O
- Average molar mass
- 220.35 g/mol
- Monoisotopic mass
- 220.18271539
Overview
Vetiverol is a sesquiterpenoid.
Names & identifiers
- Preferred name
- Vetiverol
- IUPAC
- 4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol
- English name
- VETIVEROL
- Molecular formula
- C15H24O
- Molecular weight
- 220.35
Names & synonyms
Vetyvenol627QG30491FEMA NO. 4217RefChem:194157DTXSID301053243201-949-5268-578-9933-023-868129-81-7LignoliaVetiverolVetivol
Show more names
1,2,3,3a,4,5,6,8a-Octahydro-2-isopropyliden-4,8-dimethylazulen-6-ol1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-ol1H-3A,6-METHANOAZULENE-3-METHANOL, OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-6-azuleno1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-6-Azulenol1,2,3,3a,4,5,6,8a-Octahydro-4,8-dimethyl-2-(1-methylethylidene)azulen-6-ol
89-88-34,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-olVetiverol (natural)UNII-627QG30491EINECS 201-949-5VETIVEROL [FHFI]
Database identifiers
- CAS
68129-81-7、89-88-3- PubChem CID
- 101549
- DTXSID
DTXSID70861680- ChEMBL
CHEMBL3732724- ChEBI
CHEBI:195987- UNII
- 627QG30491
- EC Number
- 268-578-9
- Nikkaji
- J182.066D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 333
Experimental & physicochemical properties
Fragrances
Fragrance Ingredient (1,2,3,3a,4,5,6,8a-Octahydro-4,8-dimethyl-2-(1-methylethylidene)-6-azulenol) -> IFRA transparency List
Fragrance Ingredient (Vetiverol) -> IFRA transparency List
Food AdditivesUse unspecified -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble to insoluble in water
Soluble (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionAmber solid; Sweet balsamic aroma
Physicochemical properties
- Boiling point
- 322.2 · 322.2±31.0 °C(Predicted)
- Density
- 0.964 · 0.964±0.06 g/cm3(Predicted)
- FEMA
- 4217 · 4217 | VETIVEROL
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 308 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-
Chemical: Vetiverol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Vetiverol: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H317-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
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)-: ACTIVE
Suppliers
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Related reactions
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Compound notes
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