ethyl (3R)-3-hydroxybutanoate

• ChemBase ID: 69514
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(C[C@@H](C)O)OCC
• Canonical SMILES: CCOC(=O)C[C@H](O)C
• InChI: InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1
• InChIKey: OMSUIQOIVADKIM-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-3-hydroxybutanoate
• IUPAC Traditional name: ethyl (R)-3-hydroxybutanoate
• Synonyms: Ethyl (R)-(-)-3-hydroxybutyrate; Ethyl (R)-3-hydroxybutyrate; (R)-(-)-3-羟基丁酸乙酯

Database IDs

• CAS Number: 24915-95-5
• MDL Number: MFCD00075386
• PubChem SID: 24861478; 162035240
• PubChem CID: 440030

CALCULATED PROPERTIES

• Acid pKa: 15.407232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11569601
• LogD (pH = 7.4): 0.115696006
• Log P: 0.11569601
• Molar Refractivity: 32.9818 cm^3
• Polarizability: 13.213227 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76 °C/12 mmHg(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 1.017 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.42(lit.)
• Optical Rotation: [α]20/D -46°, c = 1 in chloroform

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• Risk Statements: 52
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Optical Purity: ee: 99% (GLC)
• Linear Formula: CH3CH(OH)CH2CO2C2H5

DETAILS

Sigma Aldrich - 347329

Packaging
1, 5 g in glass bottle