α-Vetivone - CAS 15764-04-2

Catalog:	BB056923
Product Name:	α-Vetivone
CAS:	15764-04-2
Synonyms:	alpha-Vetivone; Isonootkaton; Isonootkatone; (+)-Isonootkatone; 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R,4aS)-

Technical Data

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Computed Properties

IUPAC Name:	(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one
Molecular Weight:	218.33
Molecular Formula:	C15H22O
Canonical SMILES:	CC1CC(=O)C=C2C1(CC(=C(C)C)CC2)C
InChI:	InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
InChI Key:	NIIPDXITZPFFTE-ABAIWWIYSA-N
References:	Belhassen, E, et al. Chemistry & Biodiversity, Vol. 11, Issue 11, P: 1821-1842 (2014).

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GHS Hazard Statement:	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P302+P352, P321, P333+P313, P362+P364, and P501
Signal Word:	Warning

Complexity:	382
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	218.167065321
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	218.167065321
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1