(acetyloxy)methyl acetate

• ChemBase ID: 80705
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: O(COC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)OCOC(=O)C
• InChI: InChI=1S/C5H8O4/c1-4(6)8-3-9-5(2)7/h3H2,1-2H3
• InChIKey: BPGDAMSIGCZZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)methyl acetate
• IUPAC Traditional name: (acetyloxy)methyl acetate
• Synonyms: Diacetoxymethane; Methyl diacetate; Methylene diacetate; Methylene diacetate; 亚甲基双乙酸酯

Database IDs

• CAS Number: 628-51-3
• MDL Number: MFCD00010751
• PubChem SID: 162067825
• PubChem CID: 12345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21632732
• LogD (pH = 7.4): -0.21632732
• Log P: -0.21632732
• Molar Refractivity: 27.6661 cm^3
• Polarizability: 11.623122 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -23 °C(lit.)
• Boiling Point: 164-165 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.128 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.405(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: AI9075000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 99%
• Linear Formula: (CH3CO2)2CH2