propan-2-yl (2S)-2-hydroxypropanoate

• ChemBase ID: 138175
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C[C@@H](C(=O)OC(C)C)O
• Canonical SMILES: CC(OC(=O)[C@@H](O)C)C
• InChI: InChI=1S/C6H12O3/c1-4(2)9-6(8)5(3)7/h4-5,7H,1-3H3/t5-/m0/s1
• InChIKey: KIWATKANDHUUOB-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2S)-2-hydroxypropanoate
• IUPAC Traditional name: isopropyl (2S)-2-hydroxypropanoate
• Synonyms: (-)-Isopropyl L-lactate; (-)-L-乳酸异丙酯

Database IDs

• CAS Number: 63697-00-7
• EC Number: 264-417-1
• MDL Number: MFCD00009728
• Beilstein Number: 3601100
• PubChem SID: 24885872; 162232433
• PubChem CID: 94609

CALCULATED PROPERTIES

• Acid pKa: 12.998391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4474475
• LogD (pH = 7.4): 0.44744644
• Log P: 0.4474475
• Molar Refractivity: 32.7763 cm^3
• Polarizability: 13.213227 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166-168 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.988 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.411; n20/D 1.411(lit.)
• Vapor Density: 4.2 (vs air)
• Optical Rotation: [α]20/D -10.5±1°, neat; [α]25/D -10.3°, neat

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 99%
• Linear Formula: CH3CH(OH)CO2CH(CH3)2