Beta-caryophyllene

Catalog	ACM87445
CAS	87-44-5
Structure
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
Purity	90%+
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
Exact Mass	204.187800766
Isomeric SMILES	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C
Monoisotopic Mass	204.187800766
Physical State	Liquid
Refractive Index	n20/D 1.5(lit.)
Storage Conditions	-20 °C
Topological Polar Surface Area	0 Ų