2-(acetyloxy)propanoic acid

• ChemBase ID: 157926
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: CC(C(=O)O)OC(=O)C
• Canonical SMILES: CC(=O)OC(C(=O)O)C
• InChI: InChI=1S/C5H8O4/c1-3(5(7)8)9-4(2)6/h3H,1-2H3,(H,7,8)
• InChIKey: WTLNOANVTIKPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)propanoic acid
• IUPAC Traditional name: 2-(acetyloxy)propanoic acid
• Synonyms: (±)-2-Acetoxypropionic acid; (±)-2-乙酰氧基丙酸

Database IDs

• CAS Number: 535-17-1
• MDL Number: MFCD00674491
• Beilstein Number: 1722938
• PubChem SID: 24845098; 162252062
• PubChem CID: 79041

CALCULATED PROPERTIES

• Acid pKa: 3.5997813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9262729
• LogD (pH = 7.4): -3.37382
• Log P: -0.030704107
• Molar Refractivity: 27.9913 cm^3
• Polarizability: 11.39605 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.176 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.423

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: CH3COOCH(CH3)COOH