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ScientificNameLabel
1-Methylpentyl acetate
PHCD compound ID : 2274
Chemical Names :
1-Methylpentyl acetate
Molecular Formula : C8H16O2
Molecular Weight : 144.11503
More Details :
Names & Synonyms: 1-methylpentyl acetate , acetic acid hexan-2-yl ester , hexan-2-yl acetate , hexan-2-yl ethanoate , acetic acid 1-methylpentyl ester
Smiles: CCCC[C@@H](OC(=O)C)C
InChi : InChI=1S/C8H16O2/c1-4-5-6-7(2)10-8(3)9/h7H,4-6H2,1-3H3/t7-/m0/s1
InChi Key : InChIKey=RXTNIJMLAQNTEG-ZETCQYMHSA-N
PubChem ID : 110740
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.738699
Hydrogen bond donor count : 0 Electric dipole moment : 2.192
XLogP : 2.62 VDW volume : 161.86833
Molecular weight : 144.11503 HOMO-LUMO gap : 11.973000
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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