(1R,2R)-2-methylcyclopentan-1-ol

• ChemBase ID: 148463
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C[C@@H]1CCC[C@H]1O
• Canonical SMILES: O[C@@H]1CCC[C@H]1C
• InChI: InChI=1S/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6-/m1/s1
• InChIKey: BVIJQMCYYASIFP-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-methylcyclopentan-1-ol
• IUPAC Traditional name: (1R,2R)-2-methylcyclopentan-1-ol
• Synonyms: trans-2-Methylcyclopentanol; 反式-2-甲基环戊醇

Database IDs

• CAS Number: 25144-04-1
• EC Number: 246-652-1
• MDL Number: MFCD00001366
• PubChem SID: 24850796; 162242638
• PubChem CID: 32804

CALCULATED PROPERTIES

• Acid pKa: 18.47008
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2010976
• LogD (pH = 7.4): 1.2010976
• Log P: 1.2010976
• Molar Refractivity: 29.1461 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: 150-151 °C/740 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

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: 97%
• Linear Formula: CH3C5H8OH

DETAILS

Sigma Aldrich - 179078

Packaging
5 g in glass bottle