3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate

• ChemBase ID: 145544
• Molecular Formular: C18H24O2
• Molecular Mass: 272.38196
• Monoisotopic Mass: 272.17763001
• SMILES: CC(=CCC/C(=C/COC(=O)Cc1ccccc1)/C)C
• Canonical SMILES: O=C(Cc1ccccc1)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3
• InChIKey: UXAIJXIHZDZMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate
• Synonyms: Geranyl phenylacetate; 苯乙酸香叶酯

Database IDs

• CAS Number: 102-22-7
• EC Number: 203-014-7
• MDL Number: MFCD00072225
• PubChem SID: 162239749; 24900983
• PubChem CID: 5366044
• FEMA ID: 2516
• Council of Europe Number: 231
• Flavis Number: 9.704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7778487
• LogD (pH = 7.4): 4.7778487
• Log P: 4.7778487
• Molar Refractivity: 85.0555 cm^3
• Polarizability: 32.74154 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 278 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.972 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.509(lit.)
• Organoleptic: honey; rose

Safety Information

• RTECS: CY1595900
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Grade: Halal; Kosher
• Impurities: 25% citronellyl phenylacetate
• Contains: ≤0.10% alpha-Tocopherol as antioxidant
• Linear Formula: C6H5CH2CO2CH2CH=C(CH3)CH2CH2CH=C(CH3)2

DETAILS

Sigma Aldrich - W251607

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum