2,6,6-trimethyl-1,3-cyclohexadien-1-carboxylic acid

ScientificNameLabel

2,6,6-trimethyl-1,3-cyclohexadien-1-carboxylic acid
PHCD compound ID :	3005
Chemical Names :	2,6,6-trimethyl-1,3-cyclohexadien-1-carboxylic acid
Molecular Formula :	C10H14O2
Molecular Weight :	166.09938

More Details :

Names & Synonyms:	2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid , 2,6,6-trimethyl-1-cyclohexa-1,3-dienecarboxylic acid
Smiles:	OC(=O)C1=C(C)C=CCC1(C)C
InChi :	InChI=1S/C10H14O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)
InChi Key :	InChIKey=KEKWJMVAZROFBL-UHFFFAOYSA-N
PubChem ID :	11194536

Rotatable bond count :	1	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	9.259021
Hydrogen bond donor count :	1	Electric dipole moment :	2.244
XLogP :	2.369	VDW volume :	178.830924
Molecular weight :	166.09938	HOMO-LUMO gap :	8.999000

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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