4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate

• ChemBase ID: 137653
• Molecular Formular: C17H26O2
• Molecular Mass: 262.38714
• Monoisotopic Mass: 262.19328007
• SMILES: CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2
• InChI: InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3
• InChIKey: UAVFEMBKDRODDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate
• IUPAC Traditional name: 4,8-dimethyl-2-(propan-2-ylidene)-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl acetate
• Synonyms: Vetiver acetate, Java; 爪哇乙酰化岩兰油

Database IDs

• CAS Number: 62563-80-8
• EC Number: 263-597-9
• MDL Number: MFCD00046328
• PubChem SID: 162231915; 24902099
• PubChem CID: 8347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6150043
• LogD (pH = 7.4): 3.6150043
• Log P: 3.6150043
• Molar Refractivity: 78.9988 cm^3
• Polarizability: 30.87284 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 286 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.976 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.524(lit.)
• Organoleptic: sweet

Safety Information

• RTECS: YY3177050
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Biological Source: from synthetic
• Origin: USA origin

DETAILS

Sigma Aldrich - W524301

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum