| SpectraBase Spectrum ID |
2ltRFiEv2PI |
| Name |
4-Butylbenzoic acid ethyl ester |
| CAS Registry Number |
85100-62-5 |
| 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 |
206.130679818 u |
| Formula |
C13H18O2 |
| InChI |
InChI=1S/C13H18O2/c1-3-5-6-11-7-9-12(10-8-11)13(14)15-4-2/h7-10H,3-6H2,1-2H3 |
| InChIKey |
NKAVJELRFJVPEE-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
206.285 g/mol |
| Nominal Mass |
206 u |
| Quality |
994 |
| Retention Index |
1565 |
| SMILES |
C=1(C(OCC)=O)C=CC(=CC1)CCCC |
| SPLASH |
splash10-03di-3910000000-88a380b45c2b4fe09f95 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Benzoic acid,4-butyl-,ethyl ester
Ethyl 4-butylbenzoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_004747 |
