octyl acetate

• ChemBase ID: 110812
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCCOC(=O)C
• InChI: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
• InChIKey: YLYBTZIQSIBWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl acetate
• IUPAC Traditional name: octyl acetate
• Synonyms: octyl acetate; Acetic acid n-octyl ester; n-Octyl acetate; n-OCTYL ACETATE; Octyl ethanoate; n-Octyl acetate; Acetic acid octyl ester; Octyl acetate; 乙酸正辛酯; 乙酸辛基酯; 乙酸辛酯

Database IDs

• CAS Number: 112-14-1
• EC Number: 203-939-6
• MDL Number: MFCD00009562
• Beilstein Number: 1754554
• PubChem SID: 24901185; 24901184; 24898017; 162096051
• PubChem CID: 8164
• Chemspider ID: 7872
• FEMA ID: 2806
• Wikipedia Title: Octyl_acetate
• Council of Europe Number: 197c; 197
• Flavis Number: 9.007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.024722
• LogD (pH = 7.4): 3.024722
• Log P: 3.024722
• Molar Refractivity: 49.6904 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Practically insoluble in water; Soluble in octanol
• Apperance: Colorless liquid
• Melting Point: -38°C; -38.5°C
• Boiling Point: 199°C; 210-211°C; 211 °C(lit.); 211°C
• Flash Point: 186.8 °F; 83°C (181.4°F); 86 °C; 86°C(186°F)
• Auto Ignition Point: 515 °F
• Density: 0.867 g/mL at 25 °C(lit.); 0.868; 0.87 g/cm3; 0.871 g/ml
• Refractive Index: 1.418-1.421; 1.4190; n20/D 1.418(lit.)
• Vapor Density: 5.9 (vs air)
• Organoleptic: jasmine; fruity; herbaceous; melon

Safety Information

• RTECS: AJ1400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是
• NFPA704:
  

  2

  1
• LD50: 3000 mg/kg (oral, rat); 5000 mg/kg (dermal, rabbit)
• Explode Limits: 8.14 %
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99%; 98+%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: CH3CO2(CH2)7CH3

DETAILS

MP Biomedicals - 05216451

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O5500

Packaging
5, 100 g in glass bottle

Sigma Aldrich - W280607

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9, 20 kg in poly drum

Sigma Aldrich - W280615

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in poly bottle
4 kg in poly drum