3-(acetyloxy)propanoic acid

• ChemBase ID: 286561
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C(=O)(CCOC(=O)C)O
• Canonical SMILES: OC(=O)CCOC(=O)C
• InChI: InChI=1S/C5H8O4/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)
• InChIKey: RFEXARYJXBYPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)propanoic acid
• IUPAC Traditional name: 3-(acetyloxy)propanoic acid
• Synonyms: 3-(acetyloxy)propanoic acid

Database IDs

• MDL Number: MFCD00040206
• PubChem SID: 180672092
• PubChem CID: 12647151

CALCULATED PROPERTIES

• Acid pKa: 4.0289383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8441745
• LogD (pH = 7.4): -3.5046926
• Log P: -0.3624556
• Molar Refractivity: 28.1968 cm^3
• Polarizability: 11.39605 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.051

Product Information

• Purity: 95%