FComEx: Terephthalic acid (PC000697)

Record Information

Version

1.0

Creation date

2015-10-09 22:32:01 UTC

Update date

2017-01-19 02:36:33 UTC

FoodComEx ID

PC000697

FoodDB Record

FDB023000

Chemical Information

Name

Terephthalic acid

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]

CAS Number

100-21-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
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

Chemical Formula

C8H6O4

IUPAC name

benzene-1,4-dicarboxylic acid

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)

InChI Key

KKEYFWRCBNTPAC-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1=CC=C(C=C1)C(O)=O

Average Molecular Weight

166.1308

Monoisotopic Molecular Weight

166.02660868

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-phthalic acid and derivatives

Alternative Parents