(2S)-2-(acetyloxy)propanoic acid

• ChemBase ID: 138710
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C[C@@H](C(=O)O)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H](C(=O)O)C
• InChI: InChI=1S/C5H8O4/c1-3(5(7)8)9-4(2)6/h3H,1-2H3,(H,7,8)/t3-/m0/s1
• InChIKey: WTLNOANVTIKPEE-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(acetyloxy)propanoic acid
• IUPAC Traditional name: (2S)-2-(acetyloxy)propanoic acid
• Synonyms: O-Acetyl-L-lactic acid; (S)-(-)-2-Acetoxypropionic acid; O-乙酰基-L-乳酸; (S)-(-)-2-乙酰氧基丙酸

Database IDs

• CAS Number: 6034-46-4
• MDL Number: MFCD00191370
• PubChem SID: 162232961; 24868799
• PubChem CID: 6326324

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

• Boiling Point: 115-117 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235 °F; 235.4 °F
• Density: 1.162 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)
• Optical Rotation: [α]20/D -51°, c = 7 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-27-28.1-36/39; 26-27-28-36/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P310

Product Information

• Purity: 95%; 98%
• Impurities: <5% acetic acid
• Linear Formula: CH3CH(O2CCH3)CO2H

DETAILS

Sigma Aldrich - 453382

Packaging
1, 10 g in glass bottle