(3S)-3-hydroxybutanoic acid

• ChemBase ID: 134439
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: C[C@@H](CC(=O)O)O
• Canonical SMILES: C[C@@H](CC(=O)O)O
• InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
• InChIKey: WHBMMWSBFZVSSR-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxybutanoic acid
• IUPAC Traditional name: β-hydroxybutyrate,l
• Synonyms: (S)-3-Hydroxybutyric acid; (S)-3-Hydroxybutanoic acid; (S)-3-羟基丁酸

Database IDs

• CAS Number: 6168-83-8
• EC Number: 228-209-4
• MDL Number: MFCD00137685
• Beilstein Number: 1720567
• PubChem SID: 162228715; 24874676
• PubChem CID: 94318

CALCULATED PROPERTIES

• Acid pKa: 4.4062915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5127869
• LogD (pH = 7.4): -3.2701502
• Log P: -0.38700598
• Molar Refractivity: 23.4641 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: 45-50 °C
• Optical Rotation: [α]20/D +25±1°, c = 6% in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; 95+%
• Empirical Formula (Hill Notation): C4H8O3

DETAILS

Sigma Aldrich - 54925

Packaging
1 g in glass bottle