3,4-Dehydro-β-ionone - CAS 1203-08-3

Catalog:	BB068569
Product Name:	3,4-Dehydro-β-ionone
CAS:	1203-08-3
Synonyms:	4-(2,6,6-Trimethyl-1,3-cyclohexadienyl)but-3-en-2-one; Dehydro-β-ionone; 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-3-buten-2-one

Technical Data

IUPAC Name:	(E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
Description:	3,4-Dehydro-β-ionone is an intermediate in the synthesis of Vitamin A2 series and isomers of Retinal (R240000) for the potential use in vision restoration and reconstitution treatments. 3,4-Dehydro-β-ionone was also found to be an constituent of essential oil of evergreen tree, Salvadora oleoides.
Molecular Weight:	190.28
Molecular Formula:	C13H18O
Canonical SMILES:	CC1=C(C(CC=C1)(C)C)C=CC(=O)C
InChI:	InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+
InChI Key:	UWWCASOGCPOGJP-BQYQJAHWSA-N
Solubility:	Chloroform, DCM, Ethyl Acetate, Ethanol
Appearance:	Pale Yellow Oil
Storage:	-20°C Freezer, Under inert atmosphere
References:	Samejo, M. Q., et al. J. Phar. Res., 5, 2366 (2012).

Complexity:	327
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	190.135765193
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	190.135765193
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6