α-Ionone - CAS 127-41-3

Catalog:	BB006801
Product Name:	α-Ionone
CAS:	127-41-3
Synonyms:	(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

Technical Data

IUPAC Name:	(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Description:	α-Ionone (CAS# 127-41-3) is a degradation products of caratenoids produced by caratenoid cleavage dioxygenases (CCD).
Molecular Weight:	192.30
Molecular Formula:	C13H20O
Canonical SMILES:	CC1=CCCC(C1C=CC(=O)C)(C)C
InChI:	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
InChI Key:	UZFLPKAIBPNNCA-BQYQJAHWSA-N
Boiling Point:	259.48 °C (EPI 4.0)
Melting Point:	59 - 61°C
Flash Point:	115°C
Purity:	95.0 % (sum of isomers)
Density:	0.93 g/cm³
Solubility:	Insoluble in water; soluble in alcohol.
Appearance:	Colorless to pale yellow liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
MDL:	MFCD00001565
LogP:	3.51410
Refractive Index:	1.497 : 1.502 at 20 deg C
Stability:	Stable under recommended storage conditions
Vapor Pressure:	0.019 mm Hg at 25 C (extrapolated from higher temperatures)

Publication Number	Title	Priority Date
CN-113215181-A	Carotenoid cracking dioxygenase gene related to alpha-ionone synthesis and encoding protein and application thereof	20210611
AU-2021102985-A4	Pharmaceutical composition for treating atherosclerosis	20210531
CN-113150866-A	Osmanthus essence and preparation method thereof	20210508
CN-113429277-A	Two-step synthesis method of C15 alcohol for preparing canthaxanthin	20210506
CN-113429278-A	Novel synthesis method of intermediate C15 alcohol for preparing canthaxanthin	20210506

PMID	Publication Date	Title	Journal
27226631	20160819	Functional Characterization of the Odorant Receptor 51E2 in Human Melanocytes	The Journal of biological chemistry
22980832	20121215	Quantification by solid phase micro extraction and stable isotope dilution assay of norisoprenoid compounds in red wines obtained from Piedmont rare varieties	Food chemistry
22765880	20120827	Free energy calculations give insight into the stereoselective hydroxylation of α-ionones by engineered cytochrome P450 BM3 mutants	Journal of chemical information and modeling
22223101	20120701	CYP264B1 from Sorangium cellulosum So ce56: a fascinating norisoprenoid and sesquiterpene hydroxylase	Applied microbiology and biotechnology
22428136	20120101	Biosynthesis of α- and β-ionone, prominent scent compounds, in flowers of Osmanthus fragrans	Acta biochimica Polonica

Complexity:	282
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	192.151415257
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	192.151415257
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3