nonyl acetate

• ChemBase ID: 110553
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCCCOC(=O)C
• InChI: InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
• InChIKey: GJQIMXVRFNLMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonyl acetate
• IUPAC Traditional name: acetic acid, nonyl ester
• Synonyms: N-Nonyl acetate; Acetate C-9; Nonanol acetate; Pelargonyl acetate; Nonyl acetate; n-NONYL ACETATE; 乙酸正壬酯

Database IDs

• CAS Number: 143-13-5
• EC Number: 205-585-8
• MDL Number: MFCD00027340
• PubChem SID: 162095888; 24901329
• PubChem CID: 8918
• FEMA ID: 2788
• Council of Europe Number: 198
• Flavis Number: 9.008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4692907
• LogD (pH = 7.4): 3.4692907
• Log P: 3.4692907
• Molar Refractivity: 54.2914 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212 °C(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.864 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)
• Organoleptic: gardenia; fruity; soapy

Safety Information

• RTECS: AJ1382500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Grade: NI
• Linear Formula: CH3CO2(CH2)8CH3

DETAILS

MP Biomedicals - 05215514

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W278807

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in poly drum