[2-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol

• ChemBase ID: 796371
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C12CC(CC1(CO)CO)C=C2
• Canonical SMILES: OCC1(CO)CC2CC1C=C2
• InChI: InChI=1S/C9H14O2/c10-5-9(6-11)4-7-1-2-8(9)3-7/h1-2,7-8,10-11H,3-6H2
• InChIKey: DSHXMENPUICESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
• IUPAC Traditional name: [2-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
• Synonyms: Bicyclo[2.2.1]hept-5-ene-2,2-diyldiMethanol

Database IDs

• CAS Number: 6707/12/6

CALCULATED PROPERTIES

• Acid pKa: 14.719852
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.003242139
• LogD (pH = 7.4): -0.0032421595
• Log P: -0.0032421388
• Molar Refractivity: 43.9897 cm^3
• Polarizability: 16.848385 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%