3,5,5-trimethyl-3-cyclohexen-1-one

ScientificNameLabel

3,5,5-trimethyl-3-cyclohexen-1-one
PHCD compound ID :	2996
Chemical Names :	3,5,5-trimethyl-3-cyclohexen-1-one
Molecular Formula :	C9H14O1
Molecular Weight :	138.104465

More Details :

Names & Synonyms:	3,5,5-trimethylcyclohex-3-en-1-one , 3,5,5-trimethyl-1-cyclohex-3-enone
Smiles:	O=C1CC(=CC(C1)(C)C)C
InChi :	InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3
InChi Key :	InChIKey=LKOKKQDYMZUSCG-UHFFFAOYSA-N
PubChem ID :	10108

Rotatable bond count :	0	Rule of five :	0
Hydrogen bond acceptor count :	1	Ionization potential :	9.683065
Hydrogen bond donor count :	0	Electric dipole moment :	3.187
XLogP :	1.571	VDW volume :	155.381171
Molecular weight :	138.104465	HOMO-LUMO gap :	10.549000

Herb list :

Saffron, Crocus - Crocus sativus - زعفران

Refrences & Litretures:


378. Journal:'J. Agric. Food Chem' Year:'1997' Volume:'45' Page:'459' DOI:'10.1021/jf960105e' Title:'Isolation and Identification of the Aroma Components from Saffron (Crocus sativus)'

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