(1aS,1bS,2R,4aR,5S,7aR)-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-5-ol

• ChemBase ID: 152793
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O
• Canonical SMILES: C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O
• InChI: InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15+/m1/s1
• InChIKey: AYXPYQRXGNDJFU-RWXDJMAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aS,1bS,2R,4aR,5S,7aR)-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-5-ol
• IUPAC Traditional name: (1aS,1bS,2R,4aR,5S,7aR)-1,1,2,5-tetramethyl-octahydro-1aH-cyclopropa[e]azulen-5-ol
• Synonyms: (-)-Epiglobulol; (-)-表蓝桉醇

Database IDs

• CAS Number: 88728-58-9
• MDL Number: MFCD00210048
• Beilstein Number: 4176294
• PubChem SID: 24868804; 162246936
• PubChem CID: 11858788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.178502
• LogD (pH = 7.4): 3.1785023
• Log P: 3.1785023
• Molar Refractivity: 66.6 cm^3
• Polarizability: 26.800741 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.97 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.496
• Optical Rotation: [α]20/D -38±3°, neat

Safety Information

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

Product Information

• Purity: ≥95% (sum of enantiomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C15H26O

DETAILS

Sigma Aldrich - 45341

Other Notes
Sesquiterpene occurring in the essential oil of many plants1