3-methyl-2-butanol acetate

ScientificNameLabel

3-methyl-2-butanol acetate
PHCD compound ID :	4098
Chemical Names :	3-methyl-2-butanol acetate
Molecular Formula :	C7H14O2
Molecular Weight :	130.09938

More Details :

Names & Synonyms:	1,2-dimethylpropyl acetate , acetic acid 3-methylbutan-2-yl ester , 3-methylbutan-2-yl acetate , 3-methylbutan-2-yl ethanoate , acetic acid 1,2-dimethylpropyl ester
Smiles:	CC(=O)O[C@@H](C(C)C)C
InChi :	InChI=1S/C7H14O2/c1-5(2)6(3)9-7(4)8/h5-6H,1-4H3/t6-/m1/s1
InChi Key :	InChIKey=ZLSXRPTWWRGMTJ-ZCFIWIBFSA-N
PubChem ID :	219337

Rotatable bond count :	3	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	10.683449
Hydrogen bond donor count :	0	Electric dipole moment :	2.221
XLogP :	1.779	VDW volume :	144.572346
Molecular weight :	130.09938	HOMO-LUMO gap :	11.930000

Herb list :

Cacao tree - Theobroma cacao - کاکائو

Refrences & Litretures:


567. Journal:'Food Research International' Year:'2011' Volume:'44' Page:'250' DOI:'10.1016/j.foodres.2010.10.028' Title:'Dynamics of volatile and non-volatile compounds in cocoa (Theobroma cacao L.) during fermentation and drying processes using principal components analysis'

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