2-Butanoic acid,2-methyl-phenylethyl ester

ScientificNameLabel

2-Butanoic acid,2-methyl-phenylethyl ester
PHCD compound ID :	4330
Chemical Names :	2-Butanoic acid,2-methyl-phenylethyl ester
Molecular Formula :	C13H18O2
Molecular Weight :	206.13068

More Details :

Names & Synonyms:	2-phenylethyl 2-methylbutanoate , 2-methylbutanoic acid 2-phenylethyl ester , 2-methylbutyric acid phenethyl ester
Smiles:	CC[C@H](C(=O)OCCc1ccccc1)C
InChi :	InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/t11-/m1/s1
InChi Key :	InChIKey=KVKKTLBBYFABAZ-LLVKDONJSA-N
PubChem ID :	520148

Rotatable bond count :	6	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	9.404070
Hydrogen bond donor count :	0	Electric dipole moment :	1.704
XLogP :	3.028	VDW volume :	217.182419
Molecular weight :	206.13068	HOMO-LUMO gap :	9.772000

Herb list :

Damask rose, Persian rose - Rosa damascena - گل محمدی، گل گلاب

Refrences & Litretures:


634. Journal:'Chemistry of Natural Compounds' Year:'2009' Volume:'45' Page:'110' DOI:'' Title:'CHEMICAL COMPOSITION OF THE ESSENTIAL OILS OF Rosa damascena FROM TWO DIFFERENT LOCATIONS IN IRAN'

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