isopropyl benzoate

ScientificNameLabel

isopropyl benzoate
PHCD compound ID :	2522
Chemical Names :	isopropyl benzoate
Molecular Formula :	C10H12O2
Molecular Weight :	164.08373

More Details :

Names & Synonyms:	isopropyl benzoate , benzoic acid propan-2-yl ester , propan-2-yl benzoate , benzoic acid isopropyl ester
Smiles:	CC(OC(=O)c1ccccc1)C
InChi :	InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChi Key :	InChIKey=FEXQDZTYJVXMOS-UHFFFAOYSA-N
PubChem ID :	13654

Rotatable bond count :	3	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	10.088286
Hydrogen bond donor count :	0	Electric dipole moment :	2.225
XLogP :	2.186	VDW volume :	165.294465
Molecular weight :	164.08373	HOMO-LUMO gap :	9.573000

Herb list :

Henna - Lawsonia inermis - حنا

Refrences & Litretures:


290. Journal:'Journal of Essential Oil Research' Year:'1995' Volume:'7' Page:'425' DOI:'10.1080/10412905.1995.9698554' Title:'Volatile Components of Lawsonia inermis L. Flowers'

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