Hydroxypropyl Methacrylate (CHEM011505)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:39:55 UTC
Update Date2016-10-28 10:02:39 UTC
Accession NumberCHEM011505
Identification
Common NameHydroxypropyl Methacrylate
ClassSmall Molecule
DescriptionAn enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol.
Contaminant Sources
  • Cosmetic Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-HPMAChEBI
2-Hydroxy-3-propyl methacrylateChEBI
2-Hydroxy-N-propyl methacrylateChEBI
2-Hydroxypropyl 2-methyl-2-propenoateChEBI
2-Hydroxypropyl 2-methylacrylateChEBI
2-HydroxypropylmethacrylateChEBI
2HPMAChEBI
beta-Hydroxypropyl methacrylateChEBI
HPMAChEBI
Methacrylic acid 2-hydroxypropyl esterChEBI
Propylene glycol monomethacrylateChEBI
2-Hydroxy-3-propyl methacrylic acidGenerator
2-Hydroxy-N-propyl methacrylic acidGenerator
2-Hydroxypropyl 2-methyl-2-propenoic acidGenerator
2-Hydroxypropyl 2-methylacrylic acidGenerator
2-Hydroxypropylmethacrylic acidGenerator
b-Hydroxypropyl methacrylateGenerator
b-Hydroxypropyl methacrylic acidGenerator
beta-Hydroxypropyl methacrylic acidGenerator
Β-hydroxypropyl methacrylateGenerator
Β-hydroxypropyl methacrylic acidGenerator
Methacrylate 2-hydroxypropyl esterGenerator
Propylene glycol monomethacrylic acidGenerator
2-Hydroxypropyl methacrylic acidGenerator
2-Hydroxypropyl 2-methylprop-2-enoic acidGenerator
2-Hydroxypropyl methacrylateMeSH
Methacrylic acid, 2-hydroxypropyl esterMeSH
Chemical FormulaC7H12O3
Average Molecular Mass144.170 g/mol
Monoisotopic Mass144.079 g/mol
CAS Registry Number27813-02-1
IUPAC Name2-hydroxypropyl 2-methylprop-2-enoate
Traditional Nameβ-hydroxypropyl methacrylate
SMILESCC(O)COC(=O)C(C)=C
InChI IdentifierInChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3
InChI KeyVHSHLMUCYSAUQU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentEnoate esters
Alternative Parents
Substituents
  • Enoate ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility100 g/LALOGPS
logP0.73ALOGPS
logP1.03ChemAxon
logS-0.16ALOGPS
pKa (Strongest Acidic)14.83ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.13 m³·mol⁻¹ChemAxon
Polarizability15.31 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6900000000-229fd833bc7744d9cbc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9200000000-73847463a2075a9ea37dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2ffdeb183b2edb502973Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-8900000000-d537ce454cbed36799edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9100000000-3fcf9dd2db04d3d46128Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-7782e80b9d1f429c40ffSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID53440
PubChem Compound ID13539
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10444249
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11284337
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11714252
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=12022651
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=12599848
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=17723396
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=19345409
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=20698861
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=21854065
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22168596
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22891891
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=23336843
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=23641345
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=23749801
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=6204493
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=6383255