1-cyclopentyl-2,2-dimethylpropan-1-ol

• ChemBase ID: 295598
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CC(C)(C)C(C1CCCC1)O
• Canonical SMILES: OC(C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C10H20O/c1-10(2,3)9(11)8-6-4-5-7-8/h8-9,11H,4-7H2,1-3H3
• InChIKey: BCTWRMZVIPKMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 1-cyclopentyl-2,2-dimethylpropan-1-ol
• Synonyms: tert-Butyl cyclopentyl carbinol; 1-Cyclopentyl-2,2-dimethyl-1-propanol; 1-环戊基-2,2-二甲基-1-丙醇

Database IDs

• CAS Number: 337966-85-5
• MDL Number: MFCD00060800
• PubChem SID: 180681129
• PubChem CID: 545293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8332083
• LogD (pH = 7.4): 2.8332086
• Log P: 2.8332086
• Molar Refractivity: 47.2178 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%