4-Methylpentanoic acid

ScientificNameLabel

4-Methylpentanoic acid
PHCD compound ID :	2224
Chemical Names :	4-Methylpentanoic acid
Molecular Formula :	C6H12O2
Molecular Weight :	116.08373

More Details :

Names & Synonyms:	4-methylpentanoic acid , 4-methylvaleric acid
Smiles:	CC(CCC(=O)O)C
InChi :	InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChi Key :	InChIKey=FGKJLKRYENPLQH-UHFFFAOYSA-N
PubChem ID :	12587

Rotatable bond count :	3	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	11.122915
Hydrogen bond donor count :	1	Electric dipole moment :	2.023
XLogP :	1.819	VDW volume :	127.276361
Molecular weight :	116.08373	HOMO-LUMO gap :	12.108000

Herb list :

Strawberry - Fragaria vesca - توت فرنگی

Refrences & Litretures:


262. Journal:'J Sci Food Agric' Year:'1997' Volume:'74' Page:'421' DOI:'' Title:'Strawberry Flavour: Analysis and Biosynthesis'

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