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ScientificNameLabel
methyl 3-methylpentanoate
PHCD compound ID : 2381
Chemical Names :
methyl 3-methylpentanoate
Molecular Formula : C7H14O2
Molecular Weight : 130.09938
More Details :
Names & Synonyms: methyl 3-methylpentanoate , 3-methylpentanoic acid methyl ester , 3-methylvaleric acid methyl ester
Smiles: CC[C@@H](CC(=O)OC)C
InChi : InChI=1S/C7H14O2/c1-4-6(2)5-7(8)9-3/h6H,4-5H2,1-3H3/t6-/m0/s1
InChi Key : InChIKey=FHASOOYJUZKVFW-LURJTMIESA-N
PubChem ID : 519891
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.753714
Hydrogen bond donor count : 0 Electric dipole moment : 1.942
XLogP : 2.14 VDW volume : 144.572346
Molecular weight : 130.09938 HOMO-LUMO gap : 11.873000
Herb list :
Refrences & Litretures:
  
264.      Journal:'J. Agric. Food Chem'      Year:'1990'      Volume:'38'      Page:'455'      DOI:''      Title:'Headspace Compounds from Flowers of Nicotiana tabacum and Related Species'
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