2-methylcyclohexan-1-ol

• ChemBase ID: 74432
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: OC1CCCCC1C
• Canonical SMILES: CC1CCCCC1O
• InChI: InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3
• InChIKey: NDVWOBYBJYUSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclohexan-1-ol
• IUPAC Traditional name: 2-methylcyclohexanol
• Synonyms: Hexahydro-o-cresol; 2-Methylcyclohexanol, mixture of cis and trans; ‘Methylhexaline’; Methylcyclohexanol; 2-Methylcyclohexan-1-ol; 2-Methylcyclohexanol; 2-Methylcyclohexanol, cis + trans; 六氢邻甲酚; 2-甲基环己醇，顺反异构体混合物; 六氢甲酚; 甲基环己醇; 2-甲基环己醇, 顺 + 反

Database IDs

• CAS Number: 583-59-5; 25639-42-3
• EC Number: 209-512-0; 247-152-6
• MDL Number: MFCD00001443
• Beilstein Number: 1445998; 1847535
• PubChem SID: 24884650; 24849284; 162039351
• PubChem CID: 11418

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: -21°C; -21°C
• Boiling Point: 163-166 °C(lit.); 163-166°C; 163-167°C; 171-173 °C(lit.)
• Flash Point: 105.8 °F; 136.4 °F; 41 °C; 58 °C; 58°C; 58°C(136°F)
• Density: 0.92 g/mL at 20 °C(lit.); 0.929; 0.93 g/mL at 25 °C(lit.)
• Refractive Index: 1.462; 1.4620; n20/D 1.46; n20/D 1.462(lit.)

Safety Information

• Storage Warning: Flammable/Harmful
• RTECS: GW0175000; GW0220000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2617; UN2617
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20; 20
• Safety Statements: 24/25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302 + H332; H226-H332; H332
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-P501A
• 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: 95+%; 97%; 99%
• Grade: technical
• Linear Formula: CH3C6H10OH
• Empirical Formula (Hill Notation): C7H14O

DETAILS

Apollo Scientific Ltd - OR10028

Mixture of cis and trans

Sigma Aldrich - 66370

Packaging
1 L in glass bottle

Sigma Aldrich - 153087

Packaging
1 L in glass bottle
250 mL in glass bottle