cyclopentane-1,3-diol

• ChemBase ID: 140272
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: C1CC(CC1O)O
• Canonical SMILES: OC1CCC(C1)O
• InChI: InChI=1S/C5H10O2/c6-4-1-2-5(7)3-4/h4-7H,1-3H2
• InChIKey: NUUPJBRGQCEZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentane-1,3-diol
• IUPAC Traditional name: 1,3-cyclopentanediol, cis-
• Synonyms: 1,3-Cyclopentanediol, mixture of cis and trans; 1,3-环戊二醇，顺反异构体混合物

Database IDs

• CAS Number: 59719-74-3
• EC Number: 261-880-1
• MDL Number: MFCD00001367
• PubChem SID: 24851566; 162234516
• PubChem CID: 100165

CALCULATED PROPERTIES

• Acid pKa: 14.872589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.62338775
• LogD (pH = 7.4): -0.62338775
• Log P: -0.62338775
• Molar Refractivity: 26.3004 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: 40 °C(lit.)
• Boiling Point: 80-85 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.094 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Linear Formula: C5H8(OH)2

DETAILS

Sigma Aldrich - 192805

Packaging
5 g in glass bottle