5-formyl-2-methoxyphenyl acetate

• ChemBase ID: 159336
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1cc(cc(c1OC)OC(=O)C)C=O
• Canonical SMILES: COc1ccc(cc1OC(=O)C)C=O
• InChI: InChI=1S/C10H10O4/c1-7(12)14-10-5-8(6-11)3-4-9(10)13-2/h3-6H,1-2H3
• InChIKey: ZVPGTXJXZIXWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-methoxyphenyl acetate
• IUPAC Traditional name: 5-formyl-2-methoxyphenyl acetate
• Synonyms: 5-formyl-2-methoxyphenyl acetate; 3-(Acetyloxy)-4-methoxy-benzaldehyde; 3-Hydroxy-p-anisaldehyde Acetate; 3-Acetoxy-4-methoxybenzaldehyde; 5-Formyl-2-methoxyphenyl Acetate; O-Acetyl Isovanillin

Database IDs

• CAS Number: 881-57-2
• MDL Number: MFCD00266441
• PubChem SID: 162253471
• PubChem CID: 4099572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1353378
• LogD (pH = 7.4): 1.1353378
• Log P: 1.1353378
• Molar Refractivity: 50.2376 cm^3
• Polarizability: 19.207664 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Solid