(2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate

• ChemBase ID: 148178
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC(=CCC/C(=C\COC(=O)C)/C)C
• Canonical SMILES: C/C(=C/COC(=O)C)/CCC=C(C)C
• InChI: InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
• InChIKey: HIGQPQRQIQDZMP-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate
• IUPAC Traditional name: neryl acetate
• Synonyms: cis-3,7-Dimethyl-2,6-octadien-1-yl acetate; Neryl acetate; cis-3,7-Dimethyl-2,6-octadien-1-yl acetate; (Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate; 橙花醇乙酸酯; 顺-3,7-二甲基-2,6-辛二烯-1-醇乙酸酯; 顺-3,7-二甲基-2,6-辛二烯-1-醇乙酸酯

Database IDs

• CAS Number: 141-12-8
• EC Number: 205-459-2
• MDL Number: MFCD00063205
• Beilstein Number: 1722814
• PubChem SID: 24850160; 162242355
• PubChem CID: 1549025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9435086
• LogD (pH = 7.4): 2.9435086
• Log P: 2.9435086
• Molar Refractivity: 60.3336 cm^3
• Polarizability: 23.118528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134 °C/25 mmHg(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.91 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.460(lit.)

Safety Information

• RTECS: RG5921000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Impurities: 1-2% geranyl acetate
• Linear Formula: CH3CO2CH2CH=C(CH3)CH2CH2CH=C(CH3)2

DETAILS

Sigma Aldrich - 166243

Packaging
25 g in glass bottle