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1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
SpectraBase Compound ID 5WHybr9cFDp
InChI InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3
InChIKey KYEZYLFPHRVFBF-UHFFFAOYSA-N
Mol Weight 194.27 g/mol
Molecular Formula C12H18O2
Exact Mass 194.13068 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GXAwRXnYmuo
Name ethyl beta-safranate
CAS Registry Number 35044-59-8
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 194.130679818 u
Formula C12H18O2
InChI InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3
InChIKey KYEZYLFPHRVFBF-UHFFFAOYSA-N
Molecular Weight 194.274 g/mol
Number of Peaks 50
RI1 1284
RI2 962
RI3 1288
RI4 1244
RI5 1268
SMILES CC1=C(C(CC=C1)(C)C)C(=O)OCC
SPLASH splash10-0ab9-3900000000-b4fc097cb2a63efc9319
Sample Comments RI1: measured on SLB-5ms (Hydro) RI2: measured on SLB-5ms (FAMEs) RI3: measured on Supelcowax-10 (FAMEs) RI4: measured on Supelcowax-10 (FAEEs) RI5: measured on Equity-1 (Hydro)
Source of Spectrum Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Synonyms 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
Wiley ID LM_FFNSC3_3306