sodium (3S)-3-hydroxybutanoate

• ChemBase ID: 137828
• Molecular Formular: C4H7NaO3
• Molecular Mass: 126.08635
• Monoisotopic Mass: 126.02928837
• SMILES: C[C@@H](CC(=O)[O-])O.[Na+]
• Canonical SMILES: [O-]C(=O)C[C@@H](O)C.[Na+]
• InChI: InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/t3-;/m0./s1
• InChIKey: NBPUSGBJDWCHKC-DFWYDOINSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3S)-3-hydroxybutanoate
• IUPAC Traditional name: sodium (S)-3-hydroxybutyrate
• Synonyms: Sodium (S)-3-hydroxybutyrate; (S)-(+)-3-Hydroxybutyric acid sodium salt; (S)-3-Hydroxybutanoic acid sodium salt; (S)-3-Hydroxybutyric acid sodium salt; Sodium (S)-3-hydroxybutyrate; Sodium (S)-3-hydroxybutanoate; (S)-(+)-3-羟基丁酸钠盐; (S)-(+)-3-羟基丁酸 钠盐; (S)-3-羟丁酸 钠盐; (S)-3-羟基丁酸 钠盐; (S)-(+)-3-羟基丁酸钠盐

Database IDs

• CAS Number: 127604-16-4
• MDL Number: MFCD00064274
• Beilstein Number: 4210229; 1720567
• PubChem SID: 24895557; 162232089
• PubChem CID: 23665017

CALCULATED PROPERTIES

• Acid pKa: 4.4062915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5127869
• LogD (pH = 7.4): -3.2701502
• Log P: -0.38700598
• Molar Refractivity: 34.3012 cm^3
• Polarizability: 9.2274685 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-153 °C; 149-153 °C(lit.)
• Optical Rotation: [α]20/D +13.5°, c = 5 in H2O; [α]20/D +14.5±1°, c = 10% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~97%; ≥95.0% (NT); 95+%
• Grade: purum
• Optical Purity: ee: 99% (GLC)
• Linear Formula: CH3CH(OH)CH2CO2Na
• Empirical Formula (Hill Notation): C4H7NaO3

DETAILS

Sigma Aldrich - H3145

包装
1 g in glass bottle