1-methylcyclohexan-1-ol

• ChemBase ID: 110913
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CC1(O)CCCCC1
• Canonical SMILES: CC1(O)CCCCC1
• InChI: InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3
• InChIKey: VTBOTOBFGSVRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclohexan-1-ol
• IUPAC Traditional name: methylcyclohexanol
• Synonyms: 1-Methylcyclohexanol; 1-METHYLCYCLOHEXANOL; Cyclohexyl methyl carbinol; 1-甲基环己醇

Database IDs

• CAS Number: 590-67-0
• EC Number: 209-688-9
• MDL Number: MFCD00003857
• Beilstein Number: 1900934
• PubChem SID: 162096996; 24896878
• PubChem CID: 11550

CALCULATED PROPERTIES

• Acid pKa: 19.036486
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.56127
• LogD (pH = 7.4): 1.5612701
• Log P: 1.5612701
• Molar Refractivity: 33.9137 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: 24-26 °C(lit.); 25-27°C
• Boiling Point: 168 °C/752 mmHg(lit.); 168-169°C
• Flash Point: 154.4 °F; 55°C(131°F); 68 °C
• Density: 0.919; 0.919 g/mL at 25 °C(lit.)
• Refractive Index: 1.4595; n20/D 1.4585(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1325; UN2617
• German water hazard class: 1
• Hazard Class: 3; 4.1
• Packing Group: 2; III
• Risk Statements: 10-20; 20/21/22-36/37/38; R:10
• Safety Statements: 23-36; 26-36/37/39-38; S:9-16-29
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302 + H312-H315-H319-H335; H228-H332
• GHS Precautionary statements: P210-P241-P261-P280-P240-P304+P340; P210-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
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 96%; 97%
• Linear Formula: CH3C6H10OH

DETAILS

MP Biomedicals - 05216953

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M38214

Packaging
25, 100 g in glass bottle