(1R,2S)-cyclopentane-1,2-diol

• ChemBase ID: 150636
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: C1C[C@H]([C@H](C1)O)O
• Canonical SMILES: O[C@@H]1CCC[C@@H]1O
• InChI: InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5+
• InChIKey: VCVOSERVUCJNPR-SYDPRGILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-cyclopentane-1,2-diol
• IUPAC Traditional name: (1R,2S)-cyclopentane-1,2-diol
• Synonyms: cis-1,2-Cyclopentanediol; 顺-1,2-环戊二醇

Database IDs

• CAS Number: 5057-98-7
• MDL Number: MFCD00134192
• Beilstein Number: 1901117
• PubChem SID: 24857903; 162244797; 24862223
• PubChem CID: 2733293

CALCULATED PROPERTIES

• Acid pKa: 13.909582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.23877881
• LogD (pH = 7.4): -0.23877895
• Log P: -0.23877881
• Molar Refractivity: 26.036 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-28 °C(lit.)
• Boiling Point: 108-109 °C/20 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: C5H8(OH)2

DETAILS

Sigma Aldrich - 361437

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 29721

Other Notes
Enzyme-catalyzed mono-acylation1,2