4-(acetyloxy)butyl acetate

• ChemBase ID: 295427
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CC(=O)OCCCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCCOC(=O)C
• InChI: InChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3
• InChIKey: XUKSWKGOQKREON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)butyl acetate
• IUPAC Traditional name: 1,4-butanediol, diacetate
• Synonyms: 1,4-Butanediol diacetate; 1,4-Diacetoxybutane; 1,4-二乙酰氧基丁烷

Database IDs

• CAS Number: 628-67-1
• MDL Number: MFCD00014984
• Beilstein Number: 1768757
• PubChem SID: 180680958
• PubChem CID: 69410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25089416
• LogD (pH = 7.4): 0.25089416
• Log P: 0.25089416
• Molar Refractivity: 42.3666 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-15°C
• Boiling Point: 230°C
• Density: 1.048
• Refractive Index: 1.4240

Safety Information

• Safety Statements: 24/25
• TSCA Listed: 否

Product Information

• Purity: 98%