Record Information
Version1.0
Creation date2010-04-08 22:09:03 UTC
Update date2018-05-28 23:27:22 UTC
Primary IDFDB010277
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium polymethacrylate
DescriptionMethacrylic acid, also known as a-methacrylate or methakrylsaeure, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Methacrylic acid has been detected, but not quantified in, asparagus (Asparagus officinalis) and roman camomiles (Chamaemelum nobile). This could make methacrylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methacrylic acid.
CAS Number54193-36-1
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-2-propenoic acidChEBI
2-Methylacrylic acidChEBI
2-Methylenepropionic acidChEBI
2-Methylpropenoic acidChEBI
2-MethylpropensaeureChEBI
alpha-Methacrylic acidChEBI
alpha-Methylacrylic acidChEBI
MethacrylsaeureChEBI
MethakrylsaeureChEBI
Methylacrylic acidChEBI
2-Methyl-2-propenoateGenerator
2-MethylacrylateGenerator
2-MethylenepropionateGenerator
2-MethylpropenoateGenerator
a-MethacrylateGenerator
a-Methacrylic acidGenerator
alpha-MethacrylateGenerator
Α-methacrylateGenerator
Α-methacrylic acidGenerator
a-MethylacrylateGenerator
a-Methylacrylic acidGenerator
alpha-MethylacrylateGenerator
Α-methylacrylateGenerator
Α-methylacrylic acidGenerator
MethylacrylateGenerator
MethacrylateGenerator
Methacrylic acid, calcium saltMeSH
Methacrylic acid, sodium saltMeSH
Sodium methacrylateMeSH
2-Methyl-2-propenoic acid homopolymer sodium saltbiospider
2-Methyl-2-propenoic acid, sodium saltbiospider
2-Propenoic acid, 2-methyl-, homopolymer, sodium saltbiospider
2-Propenoic acid, 2-methyl-, hompolymer, sodium saltbiospider
2-Propenoic acid, 2-methyl-, sodium saltbiospider
2-Propenoic acid, 2-methyl-, sodium salt (1:1)biospider
2-Propenoic acid, 2-methyl-, sodium salt (1:1), homopolymerbiospider
2-Propenoic acid, 2-methyl-, sodium salt, homopolymerbiospider
Acrynaxbiospider
Cometbiospider
Darvan 7biospider
Daxad 30biospider
Kometbiospider
Kometabiospider
Methacrylic acid sodium saltbiospider
Osakryl sbiospider
Pma-nabiospider
Poly(methacrylic acid sodium salt)biospider
Poly(methacrylic acid) sodium saltbiospider
Poly(sodium methacrylate)biospider
Polymethacrylate sodiumbiospider
Polymethakrylat sodnybiospider
Sodium 2-methyl-2-propenoatebiospider
Sodium 2-methyl-2-propenoate, homopolymerbiospider
Sodium methacrylate homopolymerbiospider
Sodium methacrylate polymerbiospider
Sodium methacrylate, polymerizedbiospider
Sodium poly(2-methyl-2-propenoate)biospider
Sodium polymethacrylic acidbiospider
Vinamul N 3311biospider
Predicted Properties
PropertyValueSource
logP0.93ChemAxon
pKa (Strongest Acidic)4.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity21.65 m³·mol⁻¹ChemAxon
Polarizability8.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H6O2
IUPAC name2-methylprop-2-enoic acid
InChI IdentifierInChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)
InChI KeyCERQOIWHTDAKMF-UHFFFAOYSA-N
Isomeric SMILESCC(=C)C(O)=O
Average Molecular Weight86.0892
Monoisotopic Molecular Weight86.036779436
Classification
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
Predicted GC-MSMethacrylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9000000000-bb999734fb4574780548Spectrum
Predicted GC-MSMethacrylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethacrylic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethacrylic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-8a46621356d93992cdbc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-7b7840a0b379a88fe1dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2fa3803e852c3f25b9482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-df06ae42b782163427332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-230b98717ec1d62e4c272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-e2e678221355c25dfd2c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-9000000000-d7a0f8aaffc6486780a02021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-607ef0ce2be3ee0741d42021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b2ae96797452a018841f2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-ec20127c74818b1f634d2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-203e124061735c8fb3782021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e9422df076c0e9b5154e2021-10-12View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3255932
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3469
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 IDNot Available
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference