| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-10-09 22:31:52 UTC |
|---|
| Update date | 2017-01-19 02:36:32 UTC |
|---|
| FoodComEx ID | PC000671 |
|---|
| FoodDB Record | FDB022844 |
|---|
| Chemical Information |
|---|
| Name | 4-Ethylbenzoic acid |
|---|
| Description | 4-Ethylbenzoic acid is a man-made organic chemical relatively resistant to physical, chemical, or biological degradation, and constitutes an environmental burden. (PMID 3468623)
It is also one of the compounds derived from tobacco and tobacco smoke. (PMID 7466833) [HMDB] |
|---|
| CAS Number | 619-64-7 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 4-Ethyl Benzoate | hmdb | | 4-Ethyl Benzoic acid | hmdb | | 4-Ethyl-benzoate | Generator | | 4-Ethylbenzoate | hmdb | | 4-Ethylbenzoic acid | hmdb | | p-Ethylbenzoate | hmdb | | p-Ethylbenzoic acid | hmdb |
|
|---|
| Chemical Formula | C9H10O2 |
|---|
| IUPAC name | 4-ethylbenzoic acid |
|---|
| InChI Identifier | InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11) |
|---|
| InChI Key | ZQVKTHRQIXSMGY-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CCC1=CC=C(C=C1)C(O)=O |
|---|
| Average Molecular Weight | 150.1745 |
|---|
| Monoisotopic Molecular Weight | 150.068079564 |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Benzoic acids and derivatives |
|---|
| Direct Parent | Benzoic acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Benzoic acid
- Benzoyl
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
|
| Foods of Origin |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Production Data |
|---|
| Production Method | commercial |
|---|
| Production Method Reference | Not Available |
|---|
| Production Method Reference File | Not Available |
|---|
| Quantity Available | Production upon request, up to 1 g |
|---|
| Delivery Time | Not Available |
|---|
| Storage Form | solid |
|---|
| Storage Conditions | -80°C |
|---|
| Stability | Not Available |
|---|
| Purity | Not Available |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | Not Available |
|---|
| Provider Information |
|---|
|
| Commercial Vendors |
|---|
| AKSci | A107 |
|---|
| AKSci | J91419 |
|---|
| iChemical | 619-64-7 |
|---|
| Toronto Research Chemicals | E899815 |
|---|
