Benzyl butanoate

ScientificNameLabel

Benzyl butanoate
PHCD compound ID :	4686
Chemical Names :	Benzyl butanoate
Molecular Formula :	C11H14O2
Molecular Weight :	178.09938

More Details :

Names & Synonyms:	benzyl butanoate , butanoic acid (phenylmethyl) ester , (phenylmethyl) butanoate , butyric acid benzyl ester
Smiles:	CCCC(=O)OCc1ccccc1
InChi :	InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChi Key :	InChIKey=VONGZNXBKCOUHB-UHFFFAOYSA-N
PubChem ID :	7650

Rotatable bond count :	5	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	9.789180
Hydrogen bond donor count :	0	Electric dipole moment :	2.033
XLogP :	2.155	VDW volume :	182.590449
Molecular weight :	178.09938	HOMO-LUMO gap :	9.725000

Herb list :

Gum amoniacum, Ammoniac - Dorema ammoniacum - وشا، وشق، کماکندل، کندر

Refrences & Litretures:


744. Journal:'Research Journal of Pharmaceutical, Biological and Chemical Sciences' Year:'2013' Volume:'4' Page:'640' DOI:'' Title:'Chemical Composition of the Essential Oils from Flowers, Stems and Roots of Dorema ammoniacum D.Don from Iran'

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