(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

• ChemBase ID: 106989
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C1=C([C@H]2C[C@@H](C1)C2(C)C)C
• Canonical SMILES: CC1=CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
• InChIKey: GRWFGVWFFZKLTI-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
• IUPAC Traditional name: (+)-α-pinene
• Synonyms: D-α-PINENE; (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

Database IDs

• MDL Number: MFCD00001346
• PubChem SID: 162105979
• PubChem CID: 82227

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8016615
• LogD (pH = 7.4): 2.8016615
• Log P: 2.8016615
• Molar Refractivity: 44.7223 cm^3
• Polarizability: 17.495043 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.702

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05202155

MP Biomedicals Rare Chemical collection