(3S)-3-hydroxybutan-2-one

• ChemBase ID: 2502
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C[C@H](O)C(=O)C
• Canonical SMILES: CC(=O)[C@@H](O)C
• InChI: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1
• InChIKey: ROWKJAVDOGWPAT-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxybutan-2-one
• IUPAC Traditional name: S,3-hydroxybutan-2-one
• Synonyms: S,3-Hydroxybutan-2-One; R,3-Hydroxybutan-2-One

Database IDs

• CAS Number: 513-86-0
• PubChem SID: 46504833; 46507138; 160965952
• PubChem CID: 447765

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.142204
• LogD (pH = 7.4): -0.1422042
• Log P: -0.142204
• Molar Refractivity: 22.3909 cm^3
• Polarizability: 8.820246 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.723456

ALOGPS 2.1

• Log P: -0.66
• LOG S: 0.73
• Solubility (Water): 4.73e+02 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]

DETAILS

DrugBank - DB02788

• Drug Groups: experimental
• Description: A product of fermentation. It is a component of the butanediol cycle in microorganisms. In mammals it is oxidized to carbon dioxide. [PubChem]

DrugBank - DB04364

• Drug Groups: experimental
• Description: A product of fermentation. It is a component of the butanediol cycle in microorganisms. In mammals it is oxidized to carbon dioxide. [PubChem]