beta-Ionone

CAS	14901-07-6 / 79-77-6
Structure
Synonyms	4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
IUPAC Name	(E)-4-(2,6,6-Trimethylcyclohexen-1-yl)but-3-en-2-one
Molecular Weight	192.3
Canonical SMILES	CC1=C(C(CCC1)(C)C)C=CC(=O)C
InChI	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
InChI Key	PSQYTAPXSHCGMF-BQYQJAHWSA-N
Boiling Point	126-128 °C
Melting Point	-49 °C
Flash Point	230 °F
Purity	99%
Density	0.945 g/mL at 25 °C(lit.)
Exact Mass	192.151415257
Isomeric SMILES	CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
Monoisotopic Mass	192.151415257
Physical State	Liquid
Refractive Index	n20/D 1.52(lit.)
Storage Conditions	Inert atmosphere,2-8 °C
Topological Polar Surface Area	17.1 Ų