isobutyl-beta-phenylpropionate

ScientificNameLabel

isobutyl-beta-phenylpropionate
PHCD compound ID :	4389
Chemical Names :	isobutyl-beta-phenylpropionate
Molecular Formula :	C13H18O2
Molecular Weight :	206.13068

More Details :

Names & Synonyms:	isobutyl 3-phenylpropanoate , 3-phenylpropanoic acid 2-methylpropyl ester , 2-methylpropyl 3-phenylpropanoate , 3-phenylpropionic acid isobutyl ester
Smiles:	CC(COC(=O)CCc1ccccc1)C
InChi :	InChI=1S/C13H18O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChi Key :	InChIKey=NIKMBMUTZWKICN-UHFFFAOYSA-N
PubChem ID :	119801

Rotatable bond count :	6	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	9.644964
Hydrogen bond donor count :	0	Electric dipole moment :	1.995
XLogP :	3.032	VDW volume :	217.182419
Molecular weight :	206.13068	HOMO-LUMO gap :	9.798000

Herb list :

Safflower, False saffron - Carthamus tinctorius - گلرنگ، کاجیره، کافشه

Refrences & Litretures:


652. Journal:'Research Journal of Pharmaceutical, Biological and Chemical Sciences' Year:'2015' Volume:'6' Page:'125' DOI:'' Title:'Volatile Oil Composition of Carthamus Tinctorius L the Flowers Grown in Kazakhstan'

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