3-cyclopentylpropan-1-ol

• ChemBase ID: 78551
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: OCCCC1CCCC1
• Canonical SMILES: OCCCC1CCCC1
• InChI: InChI=1S/C8H16O/c9-7-3-6-8-4-1-2-5-8/h8-9H,1-7H2
• InChIKey: IBMXMCXCSPGCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentylpropan-1-ol
• IUPAC Traditional name: 3-cyclopentylpropan-1-ol
• Synonyms: Cyclopentanepropanol; 3-Cyclopentyl-1-propanol; (3-Hydroxyprop-1-yl)cyclopentane; 1-Cyclopentyl-3-hydroxypropane; 3-Cyclopentylpropan-1-ol; 环戊丙醇; 3-环戊基-1-丙醇

Database IDs

• CAS Number: 767-05-5
• EC Number: 212-177-3
• MDL Number: MFCD00001393
• PubChem SID: 24851264; 162043314
• PubChem CID: 69842

CALCULATED PROPERTIES

• Acid pKa: 16.785711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9623212
• LogD (pH = 7.4): 1.9623212
• Log P: 1.9623212
• Molar Refractivity: 38.6843 cm^3
• Polarizability: 15.356882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0°C
• Boiling Point: 93-95 °C/8 mmHg(lit.); 93-95°C
• Flash Point: 180 °F; 82 °C; 82°C
• Density: 0.907; 0.907 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: C5H9(CH2)3OH

DETAILS

Sigma Aldrich - 187275

Packaging
1 g in glass bottle