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ScientificNameLabel
Lavandulyl 2-methyl butanoate
PHCD compound ID : 347
Chemical Names :
Lavandulyl 2-methyl butanoate
Molecular Formula : C16H28O2
Molecular Weight : 252.20893
More Details :
Names & Synonyms: [5-methyl-2-(1-methylenepropyl)hex-4-enyl] 2-methylbutanoate , 2-methylbutanoic acid (2-but-1-en-2-yl-5-methylhex-4-enyl) ester , (2-but-1-en-2-yl-5-methylhex-4-enyl) 2-methylbutanoate , (2-but-1-en-2-yl-5-methyl-hex-4-enyl) 2-methylbutanoate , 2-methylbutyric acid [2-(1-ethylvinyl)-5-methyl-hex-4-enyl] ester
Smiles: CC[C@H](C(=O)OC[C@H](C(=C)CC)CC=C(C)C)C
InChi : InChI=1S/C16H28O2/c1-7-13(5)15(10-9-12(3)4)11-18-16(17)14(6)8-2/h9,14-15H,5,7-8,10-11H2,1-4,6H3/t14-,15-/m1/s1
InChi Key : InChIKey=WKOIIBFHNHYDRV-HUUCEWRRSA-N
PubChem ID : 91746482
Rotatable bond count : 9 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.161919
Hydrogen bond donor count : 0 Electric dipole moment : 2.203
XLogP : 4.517 VDW volume : 294.96329
Molecular weight : 252.20893 HOMO-LUMO gap : 10.331000
Herb list :
Refrences & Litretures:
  
20.      Journal:'CHEMIJA'      Year:'2004'      Volume:'15'      Page:'64'      DOI:''      Title:'Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius'
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