octan-3-yl acetate

• ChemBase ID: 146781
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCC(CC)OC(=O)C
• Canonical SMILES: CCCCCC(OC(=O)C)CC
• InChI: InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3
• InChIKey: STZUZYMKSMSTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-3-yl acetate
• IUPAC Traditional name: octan-3-yl acetate
• Synonyms: 3-Octyl acetate; 乙酸3-辛酯

Database IDs

• CAS Number: 4864-61-3
• EC Number: 225-471-1
• MDL Number: MFCD00015349
• PubChem SID: 24901795; 162240973
• PubChem CID: 521238
• FEMA ID: 3583
• Council of Europe Number: 2347
• Flavis Number: 9.254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.074682
• LogD (pH = 7.4): 3.074682
• Log P: 3.074682
• Molar Refractivity: 49.4312 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99 °C/18 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C
• Density: 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.415(lit.)
• Organoleptic: apple; minty; rose

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3CO2CH(C2H5)(CH2)4CH3

DETAILS

Sigma Aldrich - W358304

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