(1S,2R)-2-methylcyclohexan-1-ol

• ChemBase ID: 83764
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O[C@@H]1[C@H](C)CCCC1
• Canonical SMILES: C[C@@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+/m1/s1
• InChIKey: NDVWOBYBJYUSMF-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-methylcyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-methylcyclohexan-1-ol
• Synonyms: cis-2-Methylcyclohexan-1-ol; Cis-2-METHYLCYCLOHEXANOL; cis-2-Methylcyclohexanol; 顺式-2-甲基环己醇

Database IDs

• CAS Number: 7443-70-1
• EC Number: 231-187-9
• MDL Number: MFCD00064169
• PubChem SID: 162070881; 24852883
• PubChem CID: 5325949

CALCULATED PROPERTIES

• Acid pKa: 18.738367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6456662
• LogD (pH = 7.4): 1.6456662
• Log P: 1.6456662
• Molar Refractivity: 33.7471 cm^3
• Polarizability: 13.512976 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6-8 °C(lit.)
• Boiling Point: 165 °C(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2617
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20
• Safety Statements: 24/25
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2617 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3C6H10OH

DETAILS

MP Biomedicals - 05225153

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 215295

Packaging
1 g in glass bottle