4-methylcyclohexan-1-ol

• ChemBase ID: 74433
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: OC1CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)O
• InChI: InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3
• InChIKey: MQWCXKGKQLNYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohexan-1-ol
• IUPAC Traditional name: 4-methylcyclohexanol
• Synonyms: 4-Methylcyclohexanol, cis + trans; 4-Methylcyclohexanol; Hexahydro-p-cresol; 4-Methylcyclohexanol, mixture of cis and trans; 4-Methylcyclohexanol; p-METHYLCYCLOHEXANOL; 4-甲基环己醇, 顺式+反式; 4-甲基环己醇; 六氢对甲酚; 4-甲基环己醇，顺反异构体混合物

Database IDs

• CAS Number: 589-91-3
• EC Number: 209-664-8; 247-152-6
• MDL Number: MFCD00001449
• Beilstein Number: 1445998
• PubChem SID: 162039352; 24884646; 24849285
• 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

• Melting Point: -41°C; -50°C
• Boiling Point: 170-175 °C(lit.); 171-173 °C(lit.); 171-173°C
• Flash Point: 158 °F; 70 °C; 70°C(158°F)
• Auto Ignition Point: 563 °F
• Density: 0.913 g/ml; 0.914 g/mL at 25 °C(lit.); 0.915; 0.916 g/mL at 20 °C(lit.)
• Refractive Index: 1.4580; n20/D 1.458(lit.); n20/D 1.459
• Vapor Pressure: 1.5 mmHg ( 30 °C)
• Vapor Density: 3.94 (vs air)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: CH3C6H10OH
• Empirical Formula (Hill Notation): C7H14O

DETAILS

Sigma Aldrich - 153095

Packaging
1 L in glass bottle
250 mL in glass bottle