Epoxy-β-ionone

Compound Structure:

Synonyms:

(3E)-4-{2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPTAN-1-YL}BUT-3-EN-2-ONE; 2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol; (5R,6S)-5,6-Epoxy-7-megastigmen-9-one

Compound ID:

NMPC-1018

PubChem ID:

5352481

Molecular Formula:

C13H20O2

Canonical SMILES:

CC(=O)C=CC12C(CCCC1(O2)C)(C)C

InChIKey:

ZTJZJYUGOJYHCU-RMKNXTFCSA-N

About the compound:

Beta-ionone 5,6-epoxide is an apo carotenoid monoterpenoid that is beta-ionone substituted by an epoxy group across positions 5 and 6. It has a role as a metabolite. It is an apo carotenoid monoterpenoid and an epoxide. It is functionally related to a beta-ionone.

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 115 of 115 companies. For more detailed information, please visit ECHA C&L website.

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	208.30 g/mol
XLogP3-AA	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	208.146329876 g/mol
Monoisotopic Mass	208.146329876 g/mol
Topological Polar Surface Area	29.6Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	329
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Solid
Boiling Point
Melting Point	48.5 - 49.5 °C
Solubility	Insoluble in water,Soluble (in ethanol)

Source: PubChem

Source Species:

Mucuna pruriens
Plumeria alba

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