(3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene

• ChemBase ID: 156185
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C
• Canonical SMILES: CC(=C)[C@@H]1CCC(=C2[C@@H](C1)[C@@H](C)CC2)C
• InChI: InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1
• InChIKey: YHAJBLWYOIUHHM-GUTXKFCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
• IUPAC Traditional name: α-bulnesene
• Synonyms: α-Bulnesene; α-布藜烯

Database IDs

• CAS Number: 3691-11-0
• MDL Number: MFCD10567352
• PubChem SID: 162250323
• PubChem CID: 94275

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4626236
• LogD (pH = 7.4): 4.4626236
• Log P: 4.4626236
• Molar Refractivity: 67.2593 cm^3
• Polarizability: 26.500362 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.505
• Optical Rotation: [α]20/D -1±0.5°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C15H24