ContaminantDB: Maleic acid homopolymer

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:34:42 UTC

Update Date

2016-11-09 01:18:59 UTC

Accession Number

CHEM029986

Identification

Common Name

Maleic acid homopolymer

Class

Small Molecule

Description

A dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dimethylmaleic acid	ChEBI
alpha,beta-Dimethylmaleic acid	ChEBI
Dimethylmaleic acid	Kegg
2,3-Dimethylmaleate	Generator
a,b-Dimethylmaleate	Generator
a,b-Dimethylmaleic acid	Generator
alpha,beta-Dimethylmaleate	Generator
Α,β-dimethylmaleate	Generator
Α,β-dimethylmaleic acid	Generator
Dimethylmaleate	Generator
Maleate homopolymer	Generator
meso-Tetra(4-sulfonatophenyl)porphine, tetrasodium salt	HMDB
meso-Tetra(P-sulfonatophenyl)porphine	HMDB
meso-Tetra-(4-sulfonatophenyl)porphine	HMDB
meso-Tetra-(4-sulphonatophenyl) porphine	HMDB
meso-Tetrakis(P-sulfophenyl)porphine tetrasodium salt	HMDB
meso-Tetraphenylporphine-4,4',4",4"'-tetrasulfonic acid	HMDB
SFP	HMDB
Tetraphenylporphine sulfonate	HMDB
Tetrasodium meso-tetra(P-sulfonatophenyl)porphine	HMDB
TPPS (Photoreactant)	HMDB
TPPS4	HMDB

Chemical Formula

C₆H₈O₄

Average Molecular Mass

144.125 g/mol

Monoisotopic Mass

144.042 g/mol

CAS Registry Number

488-21-1

IUPAC Name

(2Z)-dimethylbut-2-enedioic acid

Traditional Name

dimethylmaleic acid

SMILES

C\C(=C(/C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-

InChI Key

CGBYBGVMDAPUIH-ARJAWSKDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:23812 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.92 g/L	ALOGPS
logP	0.38	ALOGPS
logP	0.75	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	33.32 m³·mol⁻¹	ChemAxon
Polarizability	13.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f97-9300000000-ca4db8fbae55af356262	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9430000000-cc5c14a34aebae0b44cd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-5900000000-47d64c9efeb2425c6a25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05i1-9100000000-3907b4f957e123f00f06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-fa4ea12762e730f639c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-4900000000-030a507d026921a19b06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-9400000000-8fd12833fc2b1eb092b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pi0-9000000000-042313ce67784ad19929	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006w-9400000000-91b99e534309dd012bd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fs-9000000000-08c30e63eaf1e8bee433	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-69ebf0092adf747aaffc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003s-9300000000-f5922c36d63b69918426	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pc0-9000000000-6f11bc7a996759e3b0b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-9000000000-dc48b96f3be320b2477a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum