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2,4-Pentadienoic acid, 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methyl-, methyl ester, [1S-[1.alpha.,1(2E,4E),2.beta.]]-

View entire compound with spectra: 1 MS (GC)

2,4-Pentadienoic acid, 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methyl-, methyl ester, [1S-[1.alpha.,1(2E,4E),2.beta.]]-
SpectraBase Compound ID Jw1muHIW2ul
InChI InChI=1S/C16H26O4/c1-12(11-13(17)20-5)7-10-16(19)14(2,3)8-6-9-15(16,4)18/h7,10-11,18-19H,6,8-9H2,1-5H3/b10-7+,12-11+/t15-,16-/m0/s1
InChIKey UKNBNSFZRWRABZ-MQQMIBTHSA-N
Mol Weight 282.38 g/mol
Molecular Formula C16H26O4
Exact Mass 282.183109 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FG9YiaXatAT
Name 2,4-Pentadienoic acid, 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methyl-, methyl ester, [1S-[1.alpha.,1(2E,4E),2.beta.]]-
CAS Registry Number 81800-37-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H26O4
InChI InChI=1S/C16H26O4/c1-12(11-13(17)20-5)7-10-16(19)14(2,3)8-6-9-15(16,4)18/h7,10-11,18-19H,6,8-9H2,1-5H3/b10-7+,12-11+/t15-,16-/m0/s1
InChIKey UKNBNSFZRWRABZ-MQQMIBTHSA-N
Molecular Weight 282.380 g/mol
SMILES O[C@@]1([C@](\C=C\C(=C\C(=O)OC)C)(C(CCC1)(C)C)O)C
SPLASH splash10-054o-9810000000-fc49c3c5616019af1f52
Source of Spectrum H-65-359-0
Synonyms Methyl (2E,4E)-5-[(1S,2S)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methyl-2,4-pentadienoate Methyl ester of (+)-(1'S,2'S,2E,4E)-3-methyl-5-[1',2'-dihydroxy-2',6',6'-trimethyl-1'-cyclohexyl]-2,4-pentadienoic acid
Wiley ID 1285947