Beta-caryophyllene

• Catalog Number: ACM87445
• Product Name: Beta-caryophyllene
• CAS: 87-44-5
• Category: Heterocyclic Organic Compound
• Synonyms: Caryophyllene
• IUPAC Name: (1R,4E,9S)-4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
• Molecular Weight: 204.35
• Molecular Formula: C15H24
• Canonical SMILES: CC1=CCCC(=C)C2CC(C2CC1)(C)C
• InChI: InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
• InChI Key: NPNUFJAVOOONJE-GFUGXAQUSA-N
• Boiling Point: 129-130 °C
• Melting Point: <25 °C
• Flash Point: 205 °F
• Density: 0.901 g/mL at 25 °C(lit.)
• Solubility: water, 0.05011 mg/L @ 25 °C (est)
• Appearance: Pale yellow oily liquid with an odor midway between odor of cloves and turpentine
• Assay: 0.99
• EC Number: 201-746-1
• Exact Mass: 204.187800766
• Isomeric SMILES: C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C
• MDL Number: MFCD00075925
• Monoisotopic Mass: 204.187800766
• Packaging: 1 ton
• Physical State: Liquid
• Refractive Index: n20/D 1.5(lit.)
• Safety Description: 26-36
• Storage Conditions: -20 °C
• Topological Polar Surface Area: 0 Ų