3-methylcyclopentan-1-ol

• ChemBase ID: 150968
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CC1CCC(C1)O
• Canonical SMILES: CC1CCC(C1)O
• InChI: InChI=1S/C6H12O/c1-5-2-3-6(7)4-5/h5-7H,2-4H2,1H3
• InChIKey: VEALHWXMCIRWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopentan-1-ol
• IUPAC Traditional name: 3-methyl-cyclopentanol
• Synonyms: 3-Methylcyclopentanol, mixture of isomers; 3-methylcyclopentan-1-ol; 3-甲基环戊醇，异构体混合物

Database IDs

• CAS Number: 18729-48-1
• EC Number: 242-540-1
• MDL Number: MFCD00001368
• PubChem SID: 24851739; 162245127
• PubChem CID: 86785

CALCULATED PROPERTIES

• Acid pKa: 18.112291
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1231439
• LogD (pH = 7.4): 1.1231439
• Log P: 1.1231439
• Molar Refractivity: 29.2231 cm^3
• Polarizability: 11.669966 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150 °C(lit.)
• Flash Point: 131 °F; 55 °C
• Density: 0.91 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)
• Hydrophobicity(logP): 1.227

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 95%; 99%
• Linear Formula: CH3C5H8OH

DETAILS

Sigma Aldrich - 196169

Packaging
5 g in glass bottle