2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethan-1-ol

• ChemBase ID: 109160
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: CC1(C)C2CC=C(CCO)C1C2
• Canonical SMILES: OCCC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3
• InChIKey: ROKSAUSPJGWCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethanol
• Synonyms: 6,6-DIMETHYLBICYCLO-(3.1.1)-HEPTENE-2-ETHANOL

Database IDs

• CAS Number: 128-50-7
• EC Number: 204-890-3
• PubChem SID: 162094949
• PubChem CID: 31408

CALCULATED PROPERTIES

• Acid pKa: 16.989
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8095515
• LogD (pH = 7.4): 1.8095515
• Log P: 1.8095515
• Molar Refractivity: 51.252 cm^3
• Polarizability: 19.918749 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RC8870000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39