(5R)-5-hydroxyhexan-2-one

• ChemBase ID: 139127
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C[C@H](CCC(=O)C)O
• Canonical SMILES: C[C@H](CCC(=O)C)O
• InChI: InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h5,7H,3-4H2,1-2H3/t5-/m1/s1
• InChIKey: ZSDLLTJVENEIDW-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-hydroxyhexan-2-one
• IUPAC Traditional name: (5R)-5-hydroxyhexan-2-one
• Synonyms: (R)-5-Hydroxy-2-hexanone; (R)-5-羟基-2-己酮

Database IDs

• CAS Number: 65709-73-1
• MDL Number: MFCD04040054
• Beilstein Number: 6287241
• PubChem SID: 24887419; 162233377
• PubChem CID: 16218550

CALCULATED PROPERTIES

• Acid pKa: 15.646232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23128073
• LogD (pH = 7.4): 0.23128073
• Log P: 0.23128073
• Molar Refractivity: 31.7702 cm^3
• Polarizability: 12.482089 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥90% (sum of enantiomers, GC)
• Grade: technical
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C6H12O2