Alpha-isomethylionone

CAS	127-51-5
Structure
Synonyms	Cetone alpha
IUPAC Name	(E)-3-Methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Molecular Weight	206.32
Canonical SMILES	CC1=CCCC(C1C=C(C)C(=O)C)(C)C
InChI	InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+
InChI Key	JRJBVWJSTHECJK-PKNBQFBNSA-N
Boiling Point	121-122 °C
Purity	98%+
Density	0.93 g/mL at 20 °C(lit.)
Exact Mass	206.167065321
Isomeric SMILES	CC1=CCCC(C1/C=C(\C)/C(=O)C)(C)C
Monoisotopic Mass	206.167065321
Physical State	Liquid
Refractive Index	n20/D 1.50188(lit.)
Storage Conditions	Dry place,Room Temperature
Topological Polar Surface Area	17.1 Ų