3-Methylpentanoic acid

ScientificNameLabel

3-Methylpentanoic acid
PHCD compound ID :	5400
Chemical Names :	3-Methylpentanoic acid
Molecular Formula :	C6H12O2
Molecular Weight :	116.08373

More Details :

Names & Synonyms:	3-methylpentanoic acid , 3-methylvaleric acid
Smiles:	C[C@@H](CC)CC(=O)O
InChi :	InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
InChi Key :	InChIKey=IGIDLTISMCAULB-YFKPBYRVSA-N
PubChem ID :	7755

Rotatable bond count :	3	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	11.124560
Hydrogen bond donor count :	1	Electric dipole moment :	1.911
XLogP :	1.819	VDW volume :	127.276361
Molecular weight :	116.08373	HOMO-LUMO gap :	12.090000

Herb list :

Daneweed, Davewort - Sambucus ebulus - پلم، شوند، آقطی

Refrences & Litretures:


890. Journal:'Chemistry of Natural Compounds' Year:'2011' Volume:'47' Page:'126' DOI:'10.1007/s10600-011-9854-z' Title:'GC-MS analysis of chemical composition of Sambucus ebulus leaves'

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