(acetyloxy)(phenyl)methyl acetate

• ChemBase ID: 295922
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: CC(=O)OC(c1ccccc1)OC(=O)C
• Canonical SMILES: CC(=O)OC(c1ccccc1)OC(=O)C
• InChI: InChI=1S/C11H12O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3
• InChIKey: XRYSDRCNTMEYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)(phenyl)methyl acetate
• IUPAC Traditional name: benzal diacetate
• Synonyms: alpha,alpha-Diacetoxytoluene; Benzal diacetate; 苯亚甲基二乙酸

Database IDs

• CAS Number: 581-55-5
• EC Number: 209-469-8
• MDL Number: MFCD00059206
• PubChem SID: 180681453
• PubChem CID: 68489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.723923
• LogD (pH = 7.4): 1.723923
• Log P: 1.723923
• Molar Refractivity: 52.2068 cm^3
• Polarizability: 21.084774 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%