3-methylcyclohexan-1-ol

• ChemBase ID: 109760
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CC1CCCC(O)C1
• Canonical SMILES: CC1CCCC(C1)O
• InChI: InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
• InChIKey: HTSABYAWKQAHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclohexan-1-ol
• IUPAC Traditional name: 3-methylcyclohexanol
• Synonyms: m-METHYLCYCLOHEXANOL; cis-3-METHYLCYCLOHEXANOL; Hexahydro-m-cresol; 3-Methylcyclohexanol, mixture of cis and trans; 六氢间甲酚; 3-甲基环己醇，顺反异构体混合物

Database IDs

• CAS Number: 24965-90-0; 591-23-1
• EC Number: 247-152-6; 209-709-1
• MDL Number: MFCD00001446
• Beilstein Number: 2036372
• PubChem SID: 24848429; 162089240
• PubChem CID: 11566

CALCULATED PROPERTIES

• Acid pKa: 18.40577
• 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: -50°C
• Boiling Point: 163 °C(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 0.913 g/ml; 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)

Safety Information

• RTECS: GW0200000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20; R:22
• Safety Statements: 24/25; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3C6H10OH

DETAILS

MP Biomedicals - 05212481

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05225154

MP Biomedicals Rare Chemical collection