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

• ChemBase ID: 152003
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C2=C(CCC12)C
• Canonical SMILES: C[C@@H]1CC[C@@H]2[C@H](C3=C(CCC13)C)C2(C)C
• InChI: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11?,12-,14-/m1/s1
• InChIKey: SPCXZDDGSGTVAW-VXYFJCLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aR,4R,7bS)-1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,4aH,5H,6H,7bH-cyclopropa[e]azulene
• IUPAC Traditional name: (1aR,4R,7bS)-1,1,4,7-tetramethyl-1aH,2H,3H,4H,4aH,5H,6H,7bH-cyclopropa[e]azulene
• Synonyms: (-)-alpha-Gurjunene; (2S,4R,7R,8R)-3,3,7,11-Tetramethyltricyclo[6.3.0.02.4]undec-1(11)-ene; (-)-α-Gurjunene; (2S,4R,7R,8R)-3,3,7,11-四甲基三环[6.3.0.02.4]十一碳-1(11)-烯; (-)-α-古芸烯

Database IDs

• CAS Number: 489-40-7
• EC Number: 207-695-1
• MDL Number: MFCD00043331
• Beilstein Number: 1939514
• PubChem SID: 24873602; 162246149
• PubChem CID: 16213731

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

• Flash Point: 110 °C; 230 °F
• Density: 0.918 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.501
• Optical Rotation: [α]20/D -213±5°, neat

Safety Information

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

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 51204

Packaging
250 mg in glass bottle