| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:32:01 UTC |
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| Update date | 2017-01-19 02:36:33 UTC |
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| FoodComEx ID | PC000697 |
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| FoodDB Record | FDB023000 |
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| Chemical Information |
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| Name | Terephthalic acid |
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| Description | Terephthalic acid is one isomer of the three phthalic acids. It finds important use as a commodity chemical, principally as a starting compound for the manufacture of polyester (specifically PET), used in clothing and to make plastic bottles. It is also known as 1,4-benzenedicarboxylic acid, and it has the chemical formula C6H4(COOH)2. -- Wikipedia [HMDB] |
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| CAS Number | 100-21-0 |
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| Structure |  MOLSDFPDBSMILESInChI ×Structure for FDB023000 (Terephthalic acid)
Close |
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| Synonyms | | Synonym | Source |
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| 1,4-Benzenedicarboxylate | hmdb | | 1,4-Benzenedicarboxylic acid | hmdb | | Benzene-p-dicarboxylate | hmdb | | Benzene-p-dicarboxylic acid | hmdb | | Kyselina terftalova | hmdb | | p-Benzenedicarboxylate | hmdb | | p-Benzenedicarboxylic acid | hmdb | | p-Dicarboxybenzene | hmdb | | p-Phthalate | hmdb | | p-Phthalic acid | hmdb | | P-Phthelate | hmdb | | P-Phthelic acid | hmdb | | Para-benzenedicarboxylate | Generator | | Para-benzenedicarboxylic acid | ChEBI | | Terephthalate | Generator | | terephthalic acid | hmdb | | TPA | ChEBI |
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| Chemical Formula | C8H6O4 |
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| IUPAC name | benzene-1,4-dicarboxylic acid |
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| InChI Identifier | InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) |
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| InChI Key | KKEYFWRCBNTPAC-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)C1=CC=C(C=C1)C(O)=O |
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| Average Molecular Weight | 166.1308 |
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| Monoisotopic Molecular Weight | 166.02660868 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. |
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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 | P-phthalic acid and derivatives |
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| Alternative Parents | - Benzoic acids
- Benzoyl derivatives
- Dicarboxylic acids and derivatives
- Carboxylic acids
- Organooxygen compounds
- Organic oxides
- Hydrocarbon derivatives
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| Substituents | - Para_phthalic_acid
- Benzoic acid
- Benzoyl
- Dicarboxylic 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 | - benzenedicarboxylic acid (CHEBI:15702 )
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available |
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| Experimental Water Solubility | Not Available |
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| Melting Point | Not Available |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 800 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Rosa Vazquez Fresno | vazquezf@ualberta.ca |
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| Commercial Vendors |
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| AKSci | D857 |
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| MetaSci | HMDB0002428 |
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| Sigma-Aldrich | HMDB0002428 |
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| Toronto Research Chemicals | T112500 |
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