(2E)-but-2-en-1-yl acetate

• ChemBase ID: 302160
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C/C=C/COC(=O)C
• Canonical SMILES: C/C=C/COC(=O)C
• InChI: InChI=1S/C6H10O2/c1-3-4-5-8-6(2)7/h3-4H,5H2,1-2H3/b4-3+
• InChIKey: WNHXJHGRIHUOTG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-en-1-yl acetate
• IUPAC Traditional name: (2E)-but-2-en-1-yl acetate
• Synonyms: Acetic acid trans-2-butenyl ester; trans-2-Butenyl acetate; 反式-2-丁烯醋酸酯

Database IDs

• CAS Number: 628-08-0
• EC Number: 000-000-0
• MDL Number: MFCD00039912
• Beilstein Number: 1720994

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0404332
• LogD (pH = 7.4): 1.0404332
• Log P: 1.0404332
• Molar Refractivity: 32.249 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-130°C
• Flash Point: 31°C(87°F)
• Density: 0.919
• Refractive Index: 1.4200

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 95%