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ScientificNameLabel
3-Methylbut-2-enyl acetate
PHCD compound ID : 2271
Chemical Names :
3-Methylbut-2-enyl acetate
Molecular Formula : C7H12O2
Molecular Weight : 128.08373
More Details :
Names & Synonyms: 3-methylbut-2-enyl acetate , acetic acid 3-methylbut-2-enyl ester , 3-methylbut-2-enyl ethanoate
Smiles: CC(=O)OCC=C(C)C
InChi : InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChi Key : InChIKey=XXIKYCPRDXIMQM-UHFFFAOYSA-N
PubChem ID : 14489
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.518189
Hydrogen bond donor count : 0 Electric dipole moment : 2.005
XLogP : 1.442 VDW volume : 141.935887
Molecular weight : 128.08373 HOMO-LUMO gap : 10.575000
Herb list :
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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