1-ethylcyclopentan-1-ol

• ChemBase ID: 144273
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCC1(CCCC1)O
• Canonical SMILES: CCC1(O)CCCC1
• InChI: InChI=1S/C7H14O/c1-2-7(8)5-3-4-6-7/h8H,2-6H2,1H3
• InChIKey: LPCWIFPJLFCXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylcyclopentan-1-ol
• IUPAC Traditional name: 1-ethylcyclopentan-1-ol
• Synonyms: 1-Ethylcyclopentanol; 1-Ethylcyclopentanol; 1-ethylcyclopentan-1-ol

Database IDs

• CAS Number: 1462-96-0
• MDL Number: MFCD00019281
• PubChem SID: 162238488
• PubChem CID: 137018

CALCULATED PROPERTIES

• Acid pKa: 19.325209
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6392237
• LogD (pH = 7.4): 1.6392238
• Log P: 1.6392238
• Molar Refractivity: 33.8367 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

• Flash Point: 120.2 °F; 49 °C
• Density: 0.909 g/mL at 25 °C
• Refractive Index: n20/D 1.454
• Hydrophobicity(logP): 1.756

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-22-36
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C7H14O

DETAILS

Sigma Aldrich - 735604

Packaging
1 g in glass bottle