2-methyl butyl butanoate

ScientificNameLabel

2-methyl butyl butanoate
PHCD compound ID :	3379
Chemical Names :	2-methyl butyl butanoate
Molecular Formula :	C9H18O2
Molecular Weight :	158.13068

More Details :

Names & Synonyms:	2-methylbutyl butanoate , butanoic acid 2-methylbutyl ester , butyric acid 2-methylbutyl ester
Smiles:	CCCC(=O)OC[C@H](CC)C
InChi :	InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m0/s1
InChi Key :	InChIKey=MBZKQDXXFMITAC-QMMMGPOBSA-N
PubChem ID :	162627

Rotatable bond count :	6	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	10.688416
Hydrogen bond donor count :	0	Electric dipole moment :	2.143
XLogP :	2.71	VDW volume :	179.164315
Molecular weight :	158.13068	HOMO-LUMO gap :	11.920000

Herb list :

apple - Malus domestica - سیب

Refrences & Litretures:


464. Journal:'J. Agric. Food Chem' Year:'2005' Volume:'53' Page:'7198' DOI:'J. Agric. Food Chem' Title:'Developmental and Varietal Differences in Volatile Ester Formation and Acetyl-CoA: Alcohol Acetyl Transferase Activities in Apple (Malus domestica Borkh.) Fruit'

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