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ScientificNameLabel
2-Heptyl acetate
PHCD compound ID : 2299
Chemical Names :
1-Methylhexyl acetate , 2-heptanol acetate , 2-Heptyl acetate
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: 1-methylhexyl acetate , acetic acid heptan-2-yl ester , heptan-2-yl acetate , heptan-2-yl ethanoate , acetic acid 1-methylhexyl ester
Smiles: CCCCC[C@H](OC(=O)C)C
InChi : InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3/t8-/m1/s1
InChi Key : InChIKey=VJYWBLDDQZIGJI-MRVPVSSYSA-N
PubChem ID : 80018
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.711286
Hydrogen bond donor count : 0 Electric dipole moment : 2.197
XLogP : 3.189 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.943000
Herb list :
Refrences & Litretures:
  
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
428.      Journal:'World Appl. Sci. J'      Year:'2009'      Volume:'7'      Page:'124'      DOI:''      Title:'Volatile Composition of Ruta graveolens L. of North of Iran'
704.      Journal:'Journal of Biologically Active Products from Nature'      Year:'2015'      Volume:'5'      Page:'1'      DOI:''      Title:'Chemical Composition and Antimicrobial Activity of the Essential Oil of Eugenia caryophyllata Cloves Extracted by Conventional and Microwave Techniques'
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