(1R,2S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.02,7]dec-3-ene

• ChemBase ID: 139265
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CC[C@H]2[C@H]3[C@H]1[C@@]2(CC[C@H]3C(C)C)C
• Canonical SMILES: CC([C@@H]1CC[C@@]2([C@@H]3[C@H]1[C@@H]2C(=CC3)C)C)C
• InChI: InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1
• InChIKey: VLXDPFLIRFYIME-BTFPBAQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^2,^7]dec-3-ene
• IUPAC Traditional name: copaene
• Synonyms: (-)-α-Copaene; (-)-α-蒎烯

Database IDs

• CAS Number: 3856-25-5
• EC Number: 223-364-4
• Beilstein Number: 3196858
• PubChem SID: 162233513; 24856508
• PubChem CID: 12303902

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.08813
• LogD (pH = 7.4): 4.08813
• Log P: 4.08813
• Molar Refractivity: 65.7679 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124 °C/15 mmHg(lit.)
• Density: 0.910 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.490
• Optical Rotation: [α]20/D -0.4±0.2°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (sum of enantiomers, GC)
• Grade: technical grade
• Empirical Formula (Hill Notation): C15H24