Record Information
Version1.0
Creation date2011-09-21 00:23:05 UTC
Update date2015-10-09 22:32:01 UTC
Primary IDFDB023000
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTerephthalic acid
DescriptionTerephthalic acid, also known as TPA or terephthalate, 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. Terephthalic acid is a weakly acidic compound (based on its pKa).
CAS Number100-21-0
Structure
Thumb
Synonyms
SynonymSource
1,4-Benzenedicarboxylic acidChEBI
p-Benzenedicarboxylic acidChEBI
Para-benzenedicarboxylic acidChEBI
TPAChEBI
1,4-BenzenedicarboxylateGenerator
p-BenzenedicarboxylateGenerator
Para-benzenedicarboxylateGenerator
TerephthalateGenerator
Benzene-p-dicarboxylateHMDB
Benzene-p-dicarboxylic acidHMDB
Kyselina terftalovaHMDB
p-DicarboxybenzeneHMDB
p-PhthalateHMDB
p-Phthalic acidHMDB
p-PhthelateHMDB
p-Phthelic acidHMDB
Disodium terephthalateHMDB
Terephthalic acidKEGG
P-Phthelatehmdb
P-Phthelic acidhmdb
terephthalic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility2.29 g/LALOGPS
logP1.01ALOGPS
logP1.29ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.57 m³·mol⁻¹ChemAxon
Polarizability15.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H6O4
IUPAC namebenzene-1,4-dicarboxylic acid
InChI IdentifierInChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChI KeyKKEYFWRCBNTPAC-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CC=C(C=C1)C(O)=O
Average Molecular Weight166.1308
Monoisotopic Molecular Weight166.02660868
Classification
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-phthalic acid and derivatives
Alternative Parents
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
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSTerephthalic acid, non-derivatized, GC-MS Spectrumsplash10-0udj-1960000000-c2ce285b39dcfaade068Spectrum
GC-MSTerephthalic acid, non-derivatized, GC-MS Spectrumsplash10-014j-9500000000-6b6ec61e945c382eed89Spectrum
GC-MSTerephthalic acid, non-derivatized, GC-MS Spectrumsplash10-014j-6900000000-1a7e017001fe0602a248Spectrum
GC-MSTerephthalic acid, non-derivatized, GC-MS Spectrumsplash10-014j-4900000000-95e39c2780c93f2f98fdSpectrum
GC-MSTerephthalic acid, non-derivatized, GC-MS Spectrumsplash10-0udj-1960000000-c2ce285b39dcfaade068Spectrum
GC-MSTerephthalic acid, non-derivatized, GC-MS Spectrumsplash10-0udj-1960000000-27e0381620f64e37fcadSpectrum
Predicted GC-MSTerephthalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014j-1900000000-a84aff968bc81936616cSpectrum
Predicted GC-MSTerephthalic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-8290000000-755c4a3b1fe10891e0bcSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-00di-0900000000-95fdf5f4fdee61197dc8Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-00b9-9800000000-2b52539a11193ccec082Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-00b9-8900000000-197587f1e6a9e594c5b3Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-AX-505-H) , Positivesplash10-014j-9500000000-aafffbb19047f4caf673Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-014i-0900000000-b445c3bf5a9a7a5579fcSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-00di-0900000000-63c35cbaa3dcd73735c8Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-00di-4900000000-2e7d3b96b81c41872945Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-004i-9300000000-2d9c49fdd3573a453a1bSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-00fr-9000000000-999fd340fed30a63e4ddSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0900000000-b445c3bf5a9a7a5579fcSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0900000000-63c35cbaa3dcd73735c8Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-4900000000-2e7d3b96b81c41872945Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9300000000-df1f4a76d59c66d5070dSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00fr-9000000000-999fd340fed30a63e4ddSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0900000000-384b938e005844d386b8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-736a9cc29426a85f2dbcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-4900000000-be05d9e5afe70d40b269Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-eaf8e1fadaf0331df52fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-2900000000-69d77e7980f3f93873c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-9700000000-23275ad46308b76fb7c9Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID7208
ChEMBL IDCHEMBL1374420
KEGG Compound IDC06337
Pubchem Compound ID7489
Pubchem Substance IDNot Available
ChEBI ID15702
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02428
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDTerephthalic acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference