3-hydroxybutanoic acid

• ChemBase ID: 119934
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: C(=O)(CC(O)C)O
• Canonical SMILES: CC(CC(=O)O)O
• InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
• InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybutanoic acid
• IUPAC Traditional name: 3 hydroxybutyrate
• Synonyms: 3-hydroxybutanoic acid; 3-Hydroxybutyric acid, tech.; Beta-Hydroxybutyric acid; (±)-3-Hydroxybutanoic acid; DL-β-Hydroxybutyric acid; 3-Hydroxybutyric acid; 3-羟基丁酸, tech.; (±)-3-羟基丁酸; DL-β-羟基丁酸; 3-羟基丁酸

Database IDs

• CAS Number: 300-85-6
• EC Number: 206-099-9
• MDL Number: MFCD00004546
• Beilstein Number: 773861
• Merck Index: 144816
• PubChem SID: 24850187; 162103200
• PubChem CID: 441
• CHEBI ID: 20067
• CHEMBL: 1162496
• Chemspider ID: 428
• IUPHAR ligand ID: 1593
• MeSH Name: beta-Hydroxybutyrate
• Wikipedia Title: Beta-Hydroxybutyric_acid

CALCULATED PROPERTIES

• Polarizability: 9.344846 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Solubility: Soluble in water, alcohol, ether
• Apperance: Liquid
• Melting Point: 36-39°C
• Boiling Point: 118-120 °C/2 mmHg(lit.); 130°C/12mm
• Flash Point: >112°C(234°F); 112 °C; 233.6 °F
• Density: 1.126 g/mL at 25 °C(lit.); 1.13
• Refractive Index: 1.4445; n20/D 1.443(lit.)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3CH(OH)CH2COOH

DETAILS

Sigma Aldrich - 166898

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 166898.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.