(1r,4r)-4-methylcyclohexan-1-ol

• ChemBase ID: 146171
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: C[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3/t6-,7-
• InChIKey: MQWCXKGKQLNYQG-LJGSYFOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-methylcyclohexan-1-ol
• IUPAC Traditional name: 4-methylcyclohexanol (trans)
• Synonyms: trans-4-Methylcyclohexanol; 反-4-甲基环己醇; 反式-4-甲基环己醇

Database IDs

• CAS Number: 7731-29-5
• EC Number: 231-790-7
• MDL Number: MFCD00064171
• PubChem SID: 24846430; 162240370
• PubChem CID: 11524

CALCULATED PROPERTIES

• Acid pKa: 18.082535
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5677125
• LogD (pH = 7.4): 1.5677125
• Log P: 1.5677125
• Molar Refractivity: 33.8241 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

• Boiling Point: 173-175 °C(lit.); 173-175°C
• Flash Point: 158 °F; 70 °C; 72°C(162°F)
• Density: 0.910; 0.912 g/mL at 25 °C(lit.)
• Refractive Index: 1.4550; n20/D 1.455(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-38
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3C6H10OH

DETAILS

Sigma Aldrich - 104191

Packaging
10 g in glass bottle