3-methylcyclopentane-1,2-diol

• ChemBase ID: 108456
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CC1CCC(O)C1O
• Canonical SMILES: OC1C(C)CCC1O
• InChI: InChI=1S/C6H12O2/c1-4-2-3-5(7)6(4)8/h4-8H,2-3H2,1H3
• InChIKey: KANFKJUPLALTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopentane-1,2-diol
• IUPAC Traditional name: 3-methylcyclopentane-1,2-diol
• Synonyms: 3-Methyl-1,2-cyclopentanediol, mixture of diastereomers; 3-METHYL-1,2-CYCLOPENTANEDIOL; 3-甲基-1,2-环戊烷二醇, 非对映体混合物

Database IDs

• CAS Number: 27583-37-5
• MDL Number: MFCD00019285
• PubChem SID: 162094311
• PubChem CID: 33945

CALCULATED PROPERTIES

• Acid pKa: 13.772221
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12619402
• LogD (pH = 7.4): 0.12619384
• Log P: 0.12619402
• Molar Refractivity: 30.5076 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05207424

MP Biomedicals Rare Chemical collection