1-cyclopentylethan-1-ol

• ChemBase ID: 147537
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CC(C1CCCC1)O
• Canonical SMILES: CC(C1CCCC1)O
• InChI: InChI=1S/C7H14O/c1-6(8)7-4-2-3-5-7/h6-8H,2-5H2,1H3
• InChIKey: WPCMSUSLCWXTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentylethan-1-ol
• IUPAC Traditional name: 1-cyclopentylethanol
• Synonyms: α-Methylcyclopentanemethanol; 1-Cyclopentylethanol; Cyclopentyl methyl carbinol; α-甲基环戊烷甲醇; 1-环戊基乙醇

Database IDs

• CAS Number: 52829-98-8
• EC Number: 258-208-4
• MDL Number: MFCD00013743
• Beilstein Number: 2069851
• PubChem SID: 24846985; 162241725
• PubChem CID: 95434

CALCULATED PROPERTIES

• Acid pKa: 18.473536
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5677125
• LogD (pH = 7.4): 1.5677125
• Log P: 1.5677125
• Molar Refractivity: 33.8241 cm^3
• Polarizability: 13.512976 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167 °C(lit.); 68°C/8mm
• Flash Point: 143.6 °F; 62 °C
• Density: 0.911; 0.919 g/mL at 25 °C(lit.)
• Refractive Index: 1.4580; n20/D 1.458(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: CH3CH(C5H9)OH

DETAILS

Sigma Aldrich - 110450

Packaging
2 g in glass bottle