(2S)-2-hydroxybutanoic acid

• ChemBase ID: 158213
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: CC[C@@H](C(=O)O)O
• Canonical SMILES: CC[C@@H](C(=O)O)O
• InChI: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
• InChIKey: AFENDNXGAFYKQO-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxybutanoic acid
• IUPAC Traditional name: (S)-2-hydroxybutyric acid
• Synonyms: (S)-2-Hydroxybutyric acid; (S)-2-Hydroxybutyric acid; (S)-2-羟基丁酸

Database IDs

• CAS Number: 3347-90-8
• MDL Number: MFCD01318568
• Beilstein Number: 1720940
• PubChem SID: 24879066; 162252349
• PubChem CID: 440864

CALCULATED PROPERTIES

• Acid pKa: 3.9899988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4683932
• LogD (pH = 7.4): -3.1140854
• Log P: 0.05069288
• Molar Refractivity: 23.3638 cm^3
• Polarizability: 9.344846 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; ≥97.0% (T); 95+%
• Grade: for chiral derivatization
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C4H8O3

DETAILS

Sigma Aldrich - 54918

Packaging
1 g in glass bottle