| SpectraBase Spectrum ID |
5WC8IpZ6Di4 |
| Name |
3-Methyl-benzoic acid |
| CAS Registry Number |
99-04-7 |
| Classification |
Chemical |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
136.052429496 u |
| Formula |
C8H8O2 |
| InChI |
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) |
| InChIKey |
GPSDUZXPYCFOSQ-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
136.150 g/mol |
| Nominal Mass |
136 u |
| Quality |
986 |
| Retention Index |
1304 |
| SMILES |
OC(C=1C=C(C=CC1)C)=O |
| SPLASH |
splash10-00ku-9500000000-2c2b5a8284bbf57c6421 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
3-Toluic acid
3-Methylbenzoic acid |
| Technique |
GC/MS |
| Wiley ID |
DD2024_005508 |
