2-ethylbutyl acetate

• ChemBase ID: 150679
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCC(CC)COC(=O)C
• Canonical SMILES: CCC(COC(=O)C)CC
• InChI: InChI=1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3
• InChIKey: HQLKZWRSOHTERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutyl acetate
• IUPAC Traditional name: 1-butanol, 2-ethyl-, acetate
• Synonyms: 2-Ethylbutyl acetate; Acetic acid 2-ethylbutyl ester; 2-乙基乙酸丁酯; 2-乙基丁基乙酯

Database IDs

• CAS Number: 10031-87-5
• EC Number: 233-095-4
• MDL Number: MFCD00009343
• Beilstein Number: 1746228
• PubChem SID: 162244840; 24901064; 24858641
• PubChem CID: 61448
• FEMA ID: 2425
• Council of Europe Number: 215
• Flavis Number: 9.025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0559888
• LogD (pH = 7.4): 2.0559888
• Log P: 2.0559888
• Molar Refractivity: 40.359 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-160°C; 160 °C/740 mmHg(lit.)
• Flash Point: 127.4 °F; 52°C(125°F); 53 °C
• Density: 0.870; 0.876 g/mL at 25 °C(lit.)
• Refractive Index: 1.4100; n20/D 1.41(lit.)
• Organoleptic: apricot; banana; musty; oily; fruity; citrus; peach; sweet; earthy; ethereal

Safety Information

• UN Number: 1177; UN1177
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-52/53
• Safety Statements: 16-61
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• RID/ADR: UN 1177 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; 97%; 98%
• Linear Formula: CH3CO2CH2CH(C2H5)2

DETAILS

Sigma Aldrich - 307971

Packaging
25 g in glass bottle

Sigma Aldrich - W242500

Biochem/physiol Actions
Taste at 10 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum