4-(2-methylbutan-2-yl)cyclohexan-1-ol

• ChemBase ID: 106700
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CCC(C)(C)C1CCC(O)CC1
• Canonical SMILES: CCC(C1CCC(CC1)O)(C)C
• InChI: InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3
• InChIKey: VDQZABQVXYELSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylbutan-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: 4-(2-methylbutan-2-yl)cyclohexan-1-ol
• Synonyms: 4-tert-AMYLCYCLOHEXANOL; 4-tert-Amylcyclohexanol, mixture of cis and trans; 4-叔戊基环己醇，顺反异构体混合物

Database IDs

• CAS Number: 5349-51-9
• EC Number: 226-311-3
• MDL Number: MFCD00019356
• PubChem SID: 162087225; 24865814
• PubChem CID: 79302

CALCULATED PROPERTIES

• Acid pKa: 18.082499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.043916
• LogD (pH = 7.4): 3.043916
• Log P: 3.043916
• Molar Refractivity: 52.0498 cm^3
• Polarizability: 20.891735 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-27 °C(lit.)
• Boiling Point: 154-155 °C/40 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.903 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: C2H5C(CH3)2C6H10OH

DETAILS

MP Biomedicals - 05201065

MP Biomedicals Rare Chemical collection