4-(acetyloxy)butan-2-yl acetate

• ChemBase ID: 302275
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CC(CCOC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCCC(OC(=O)C)C
• InChI: InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3
• InChIKey: MPAGVACEWQNVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)butan-2-yl acetate
• IUPAC Traditional name: 4-(acetyloxy)butan-2-yl acetate
• Synonyms: 1,3-Butylene glycol diacetate; 1,3-Butanediol diacetate; 1,3-丁二醇二乙酸

Database IDs

• CAS Number: 1117-31-3
• EC Number: 214-244-2
• MDL Number: MFCD00008710
• Beilstein Number: 1771411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1501065
• LogD (pH = 7.4): 0.1501065
• Log P: 0.1501065
• Molar Refractivity: 42.1408 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99°C/8mm
• Flash Point: 85°C(185°F)
• Density: 1.028
• Refractive Index: 1.4180

Safety Information

• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%