| SpectraBase Spectrum ID |
G3IEOdH2cK2 |
| Name |
Methyl thujate |
| CAS Registry Number |
54598-10-6 |
| Copyright |
Database Compilation Copyright © 2023-2025 John Wiley and Sons, Inc. Copyright © 2023-2025 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved. |
| Exact Mass |
178.099379689 u |
| Formula |
C11H14O2 |
| InChI |
InChI=1S/C11H14O2/c1-11(2)7-4-5-9(6-8-11)10(12)13-3/h4-8H,1-3H3 |
| InChIKey |
QZYLIXQVHZRYQQ-UHFFFAOYSA-N |
| Molecular Weight |
178.231 g/mol |
| Number of Peaks |
50 |
| RI1 |
1320 |
| SMILES |
C=1C=CC(C=CC1C(OC)=O)(C)C |
| SPLASH |
splash10-0o6u-7900000000-6dcb2f3fcf54656c7130 |
| 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 |
1,3,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl-, methyl ester |
| Wiley ID |
LM_FFNSC3_2367 |
