Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:39:01 UTC |
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Updated at | 2021-08-19 23:59:17 UTC |
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NP-MRD ID | NP0002730 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | p-Toluic acid |
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Provided By | BMRB |
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Description | 4-Methylbenzoic acid, also known as p-toluate or toluenecarboxylate, 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. 4-Methylbenzoic acid exists in all living organisms, ranging from bacteria to humans. 4-Methylbenzoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. p-Toluic acid is found in Aloe africana, Artemisia afra and Homo sapiens. It was first documented in 2002 (PMID: 11876420). Based on a literature review very few articles have been published on 4-Methylbenzoic acid (PMID: 17984079) (PMID: 21978560). |
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Structure | InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) |
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Synonyms | Value | Source |
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4-Toluic acid | ChEBI | Crithminic acid | ChEBI | p-Carboxytoluene | ChEBI | p-Methylbenzoic acid | ChEBI | p-Toluylic acid | ChEBI | Para-toluic acid | ChEBI | Toluenecarboxylic acid | ChEBI | p-Toluate | Kegg | p-Toluic acid | Kegg | 4-Toluate | Generator | Crithminate | Generator | p-Methylbenzoate | Generator | p-Toluylate | Generator | Para-toluate | Generator | Toluenecarboxylate | Generator | 4-Methylbenzoate | Generator | 2420-97-5 (Cadmium salt) | HMDB | 4-Methyl-benzoic acid | HMDB | Crithmic acid | HMDB | Toluate | HMDB | 4-Toluic acid, calcium salt | HMDB | 4-Toluic acid, potassium salt | HMDB | p-Toluenecarboxylate | HMDB | 4-Toluic acid, cadmium salt | HMDB | 4-Toluic acid, barium salt | HMDB | 4-Toluic acid, zinc salt | HMDB | 4-Methylbenzoic acid | ChEBI |
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Chemical Formula | C8H8O2 |
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Average Mass | 136.1479 Da |
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Monoisotopic Mass | 136.05243 Da |
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IUPAC Name | 4-methylbenzoic acid |
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Traditional Name | p-toluic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=C(C=C1)C(O)=O |
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InChI Identifier | InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) |
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InChI Key | LPNBBFKOUUSUDB-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acids |
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Alternative Parents | |
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Substituents | - Benzoic acid
- Benzoyl
- Toluene
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 340 mg/L @ 25 °C (exp) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Bramucci MG, McCutchen CM, Singh M, Thomas SM, Larsen BS, Buckholz J, Nagarajan V: Pure bacterial isolates that convert p-xylene to terephthalic acid. Appl Microbiol Biotechnol. 2002 Feb;58(2):255-9. doi: 10.1007/s00253-001-0879-2. [PubMed:11876420 ]
- Rajalakshmi M, Indirajith R, Palanichamy M, Gopalakrishnan R: Synthesis, growth, thermal, optical and mechanical properties of 2-Aminopyridinium 4-methylbenzoate Dihydrate. Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec 15;84(1):43-50. doi: 10.1016/j.saa.2011.08.041. Epub 2011 Aug 31. [PubMed:21978560 ]
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