butan-2-yl acetate

• ChemBase ID: 109047
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCC(C)OC(=O)C
• Canonical SMILES: CCC(OC(=O)C)C
• InChI: InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
• InChIKey: DCKVNWZUADLDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-2-yl acetate
• IUPAC Traditional name: sec-butyl acetate
• Synonyms: sec-BUTYL ACETATE; sec-butyl esters-butyl acetate; 2-butyl acetate; Acetic acid sec-butyl ester; sec-Butyl acetate; 乙酸仲丁酯

Database IDs

• CAS Number: 105-46-4
• EC Number: 203-300-1
• MDL Number: MFCD00009328
• Beilstein Number: 1720689
• Merck Index: 141536
• PubChem SID: 24854570; 162094733
• PubChem CID: 7758
• Chemspider ID: 7472
• Wikipedia Title: Sec-Butyl_acetate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2184538
• LogD (pH = 7.4): 1.2184538
• Log P: 1.2184538
• Molar Refractivity: 31.1042 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.80 g/100 mL in water
• Apperance: clear, liquid
• Melting Point: -99 °C(lit.); -99°C; -99°C
• Boiling Point: 111-112 °C(lit.); 111-112°C; 112°C
• Flash Point: 16 °C; 16°C(60°F); 60.8 °F
• Density: 0.87 g/cm^3, liquid; 0.872; 0.872 g/mL at 25 °C(lit.)
• Refractive Index: 1.3890; n20/D 1.389(lit.)
• Vapor Density: 4 (vs air)

Safety Information

• RTECS: AF7380000
• European Hazard Symbols: Flammable (F)
• UN Number: 1123; UN1123
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; III
• Risk Statements: 11-66
• Safety Statements: 16-23-25-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• Main Hazard: Flammable
• Explode Limits: 7.5 %
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1123 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3CO2CH(CH3)C2H5

DETAILS

MP Biomedicals - 05209630

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 242594

Packaging
5, 100, 500 mL in glass bottle