(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1H,1aH,2H,3H,5H,6H,7H,7aH,7bH-cyclopropa[e]azulene

• ChemBase ID: 152395
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@H]1CCC2=C(CC[C@@H]3[C@H]([C@H]12)C3(C)C)C
• Canonical SMILES: C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C
• InChI: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1
• InChIKey: WGTRJVCFDUCKCM-FMKGYKFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1H,1aH,2H,3H,5H,6H,7H,7aH,7bH-cyclopropa[e]azulene
• IUPAC Traditional name: leden
• Synonyms: (1S,2R,4R,11R)-3,3,7,11-Tetramethyltricyclo[6.3.0.02.4]undec-7-ene; (+)-Ledene; (1S,2R,4R,11R)-3,3,7,11-四甲基三环[6.3.0.02.4]十一碳-7-烯; (+)-喇叭烯

Database IDs

• CAS Number: 21747-46-6
• EC Number: 244-565-3
• MDL Number: MFCD00042613
• Beilstein Number: 2554786
• PubChem SID: 162246540; 24874854
• PubChem CID: 10910653

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.044472
• LogD (pH = 7.4): 4.044472
• Log P: 4.044472
• Molar Refractivity: 65.5013 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 268-270 °C(lit.)
• Density: 0.927 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.504
• Optical Rotation: [α]20/D +68±2°, c = 10% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 61770

Packaging
250 mg in glass bottle