HDI biuret, hydroxyethyl methacrylate prepolymer (generic) (CHEM008673)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:50:10 UTC
Update Date2016-11-09 01:13:50 UTC
Accession NumberCHEM008673
Identification
Common NameHDI biuret, hydroxyethyl methacrylate prepolymer (generic)
ClassSmall Molecule
DescriptionA diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,6-DiisocyanatohexaneChEBI
1,6-Hexamethylene diisocyanateChEBI
1,6-Hexanediol diisocyanateChEBI
1,6-Hexylene diisocyanateChEBI
HDIChEBI
Hexamethylene-1,6-diisocyanateChEBI
Hexane 1,6-diisocyanateChEBI
HMDIChEBI
1,6-Hexamethylene diisocyanic acidGenerator
1,6-Hexanediol diisocyanic acidGenerator
1,6-Hexylene diisocyanic acidGenerator
Hexamethylene-1,6-diisocyanic acidGenerator
Hexane 1,6-diisocyanic acidGenerator
Hexamethylene diisocyanic acidGenerator
1,6-Hexane diisocyanateHMDB
HDI CPDHMDB
Chemical FormulaC8H12N2O2
Average Molecular Mass168.193 g/mol
Monoisotopic Mass168.090 g/mol
CAS Registry Number271706
IUPAC Name1,6-diisocyanatohexane
Traditional Namehexamethylene diisocyanate
SMILESO=C=NCCCCCCN=C=O
InChI IdentifierInChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
InChI KeyRRAMGCGOFNQTLD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassIsocyanates
Direct ParentIsocyanates
Alternative Parents
Substituents
  • Isocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.26 g/LALOGPS
logP1.88ALOGPS
logP1.21ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.86 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity43.42 m³·mol⁻¹ChemAxon
Polarizability18.16 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-f63ee7b99b57010ca9e2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-b7fa19681cb9bf90d717Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00pi-5900000000-e787175dd0bb44d03796Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9100000000-b529315e85227c6e51fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-45edb42c9b88525d35acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-9500000000-7d69afba2e32b4d46a7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c8b4e780da0e54a29c41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-9800000000-a75c459e6802e8e1c754Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-9300000000-ae4b47bde3a099f88c12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-7530999dd89d351081e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-1900000000-278e469b7ab25dc0edcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9400000000-b17633f7495c899202eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-d2a8abeae1681ec02eefSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0244241
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHexamethylene_diisocyanate
Chemspider ID12637
ChEBI ID53578
PubChem Compound ID13192
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=11927838
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16731584
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17042142
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21878336
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22293954
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22419182
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22449630
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23178851
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23262421
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=23421488
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=24083673
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=6296214
13. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.