methyl (2S)-2-hydroxypropanoate

• ChemBase ID: 148770
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: C[C@@H](C(=O)OC)O
• Canonical SMILES: COC(=O)[C@@H](O)C
• InChI: InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m0/s1
• InChIKey: LPEKGGXMPWTOCB-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-hydroxypropanoate
• IUPAC Traditional name: methyl (2S)-2-hydroxypropanoate
• Synonyms: Methyl L-lactate; (S)-(-)-Lactic acid methyl ester; Methyl (S)-(-)-lactate; (-)-Methyl L-lactate; Methyl (S)-(-)-lactate; (S)-(-)-乳酸甲酯; L-(-)-乳酸甲酯; (S)-(-)-乳酸甲酯

Database IDs

• CAS Number: 27871-49-4
• EC Number: 248-704-9
• MDL Number: MFCD00064265
• Beilstein Number: 1720587
• PubChem SID: 162242945; 24853796
• PubChem CID: 94386

CALCULATED PROPERTIES

• Acid pKa: 13.000628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32593548
• LogD (pH = 7.4): -0.32593656
• Log P: -0.32593545
• Molar Refractivity: 23.6089 cm^3
• Polarizability: 9.575006 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -44°C
• Boiling Point: 135-138°C; 144-145 °C(lit.); 145 °C(lit.)
• Flash Point: 120.2 °F; 49 °C; 49°C(120°F)
• Density: 1.09 g/mL at 25 °C(lit.); 1.092; 1.092 g/mL at 20 °C(lit.)
• Refractive Index: 1.4140; n20/D 1.413(lit.); n20/D 1.414
• Optical Rotation: [α]18/D -8.1°, neat; [α]20/D -8.2±0.5°, neat; -8.2 (neat)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37
• Safety Statements: 24
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC); 97%; 98%
• Grade: purum
• Optical Purity: ee: 97% (GLC)
• Linear Formula: CH3CH(OH)CO2CH3
• Empirical Formula (Hill Notation): C4H8O3

DETAILS

Sigma Aldrich - 230340

Packaging
5, 100 g in glass bottle