3-[(1R,4R)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl]cyclohexan-1-ol

• ChemBase ID: 147541
• Molecular Formular: C16H28O
• Molecular Mass: 236.39292
• Monoisotopic Mass: 236.21401552
• SMILES: CC1[C@@H]2C[C@H](C1(C)C)CC2C1CCCC(C1)O
• Canonical SMILES: OC1CCCC(C1)C1C[C@@H]2C[C@H]1C(C2(C)C)C
• InChI: InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3/t10?,11?,12-,13?,14-,15?/m0/s1
• InChIKey: BWVZAZPLUTUBKD-HXLKAFCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,4R)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl]cyclohexan-1-ol
• IUPAC Traditional name: 3-[(1R,4R)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl]cyclohexan-1-ol
• Synonyms: 3-[5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl]cyclohexan-1-ol; 3-[5,5,6-三甲基双环[2.2.1]庚-2-基]环己-1-醇

Database IDs

• CAS Number: 3407-42-9
• EC Number: 222-294-1
• MDL Number: MFCD00217010
• PubChem SID: 162241729; 24902098
• PubChem CID: 67957374

CALCULATED PROPERTIES

• Acid pKa: 18.309834
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7091093
• LogD (pH = 7.4): 3.7091093
• Log P: 3.7091093
• Molar Refractivity: 71.2408 cm^3
• Polarizability: 28.645954 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 302 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.97 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Empirical Formula (Hill Notation): C16H28O

DETAILS

Sigma Aldrich - W524107

Packaging
1 kg in glass bottle
1 sample in glass bottle