(3S)-3-(hydroxymethyl)cyclopentan-1-one

• ChemBase ID: 304488
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1[C@@H](CC(=O)C1)CO
• Canonical SMILES: OC[C@H]1CCC(=O)C1
• InChI: InChI=1S/C6H10O2/c7-4-5-1-2-6(8)3-5/h5,7H,1-4H2/t5-/m0/s1
• InChIKey: ZUDJASYMJNCZKF-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(hydroxymethyl)cyclopentan-1-one
• IUPAC Traditional name: (3S)-3-(hydroxymethyl)cyclopentan-1-one
• Synonyms: NNP; 3-(Hydroxymethyl)cyclopentanone

Database IDs

• CAS Number: 113681-11-1

CALCULATED PROPERTIES

• Acid pKa: 15.45417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.028080191
• LogD (pH = 7.4): -0.028080195
• Log P: -0.028080191
• Molar Refractivity: 30.0467 cm^3
• Polarizability: 11.765034 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil