Nootkatone

Catalog	ACM4674504
CAS	4674-50-4
Structure
Synonyms	6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
IUPAC Name	(4R,4aS,6R)-4,4a-Dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Molecular Weight	218.33
Molecular Formula	C15H22O
Canonical SMILES	CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C
InChI	InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
InChI Key	WTOYNNBCKUYIKC-JMSVASOKSA-N
Boiling Point	125 °C
Melting Point	35-39 °C
Flash Point	99 °C
Purity	95%+
Density	0,997 g/cm³
Solubility	Slightly soluble in ethanol and chloroform; partly soluble in water
Exact Mass	218.167065321
Isomeric SMILES	C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
Monoisotopic Mass	218.167065321
Odor	Grapefruit odor
Physical State	Oily liquid
Refractive Index	n20/D 1.52(lit.)
Storage Conditions	2-8 °C
Topological Polar Surface Area	17.1 Ų