3,7-dimethyloct-6-en-1-yl acetate

• ChemBase ID: 108321
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC(CCOC(=O)C)CCC=C(C)C
• Canonical SMILES: CC(CCC=C(C)C)CCOC(=O)C
• InChI: InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
• InChIKey: JOZKFWLRHCDGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-yl acetate
• IUPAC Traditional name: citronellyl acetate
• Synonyms: Citronellyl acetate; CITRONELLYL ACETATE; 3,7-Dimethyloct-6-en-1-yl acetate; 香芳醇乙酸酯; 乙酸香茅酯

Database IDs

• CAS Number: 150-84-5
• EC Number: 205-775-0
• MDL Number: MFCD00015039
• PubChem SID: 162094137; 24900996
• PubChem CID: 9017
• FEMA ID: 2311
• Council of Europe Number: 202
• Flavis Number: 9.012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1931808
• LogD (pH = 7.4): 3.1931808
• Log P: 3.1931808
• Molar Refractivity: 59.6376 cm^3
• Polarizability: 23.35703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240 °C(lit.); 240°C
• Flash Point: 103 °C; 217.4 °F; 98°C(208°F)
• Density: 0.890; 0.891 g/mL at 25 °C(lit.)
• Refractive Index: 1.4434; n20/D 1.445(lit.)
• Organoleptic: lemon; citrus; rose

Safety Information

• RTECS: RH3422500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 95+%; 96%
• Grade: Kosher
• Linear Formula: CH3CO2CH2CH2CH(CH3)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 05206919

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W231118

Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in poly drum