Record Information
Version1.0
Creation date2010-04-08 22:05:43 UTC
Update date2018-05-28 23:11:20 UTC
Primary IDFDB003249
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2-Ethanediamine
Description1,2-Ethanediamine, also known as en or 1,2-diaminoethane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1,2-Ethanediamine is a very strong basic compound (based on its pKa).
CAS Number107-15-3
Structure
Thumb
Synonyms
SynonymSource
enChEBI
1,2-Diamino-ethaanHMDB
1,2-Diamino-ethanoHMDB
1,2-DiaminoaethanHMDB
1,2-DiaminoethaneHMDB
1,2-Ethanediamine, homopolymerHMDB
1,2-Ethanediamine, hydrochloride (1:1)HMDB
1,2-Ethanediamine, monohydrochlorideHMDB
1,2-EthylenediamineHMDB
2-Aminoethylammonium chlorideHMDB
333-18-6 (Di-hydrochloride)HMDB
5700-49-2 (Di-hydriodide)HMDB
624-59-9 (Di-hydrobromide)HMDB
AethaldiaminHMDB
AethylenediaminHMDB
Algicode 106lHMDB
Amerstat 274HMDB
beta-AminoethylamineHMDB
DiaminoethaneHMDB
DimethylenediamineHMDB
ETHANE,1,2-diaminoHMDB
Ethane-1,2-diamineHMDB
EthyleendiamineHMDB
EthylendiamineHMDB
Ethylene diamineHMDB
Ethylene-diamineHMDB
EthylenediamineHMDB
Ethylenediamine anhydrousHMDB
Ethylenediamine, 8ciHMDB
Ethylenediamine, piperazine polymerHMDB
H2NCH2CH2NH2HMDB
Ethylenediamine (1:1) sulfiteHMDB
Ethylenediamine dihydroiodideHMDB
Ethylenediamine dihydrochlorideHMDB
Ethylenediamine dinitrateHMDB
Ethylenediamine phosphateHMDB
Ethylenediamine sulfateHMDB
Ethylenediamine (1:1) sulfateHMDB
Ethylenediamine conjugate acidHMDB
Ethylenediamine monohydrochlorideHMDB
EdamineHMDB
Ethyl diamineHMDB
Ethylenediamine dihydrobromideHMDB
Ethylenediamine dihydrogen iodideHMDB
Ethylenediamine hydrochlorideHMDB
Ethylenediamine, 3H-labeled CPDHMDB
1,2-EthanediamineChEBI
β-aminoethylaminebiospider
2-aminoethylammonium Chloridebiospider
333-18-6 (di-hydrochloride)biospider
5700-49-2 (di-hydriodide)biospider
624-59-9 (di-hydrobromide)biospider
Algicode 106Lbiospider
Beta-aminoethylaminebiospider
ENbiospider
ETHANE,1,2-DIAMINObiospider
Ethylenediamine (USP/JP15)biospider
Ethylenediamine [jan]biospider
Ethylenediamine [UN1604] [Corrosive]biospider
Ethylenediamine, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility560 g/LALOGPS
logP-1.8ALOGPS
logP-1.4ChemAxon
logS0.97ALOGPS
pKa (Strongest Basic)9.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.87 m³·mol⁻¹ChemAxon
Polarizability7.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H8N2
IUPAC nameethane-1,2-diamine
InChI IdentifierInChI=1S/C2H8N2/c3-1-2-4/h1-4H2
InChI KeyPIICEJLVQHRZGT-UHFFFAOYSA-N
Isomeric SMILESNCCN
Average Molecular Weight60.0983
Monoisotopic Molecular Weight60.068748266
Classification
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 39.97%; H 13.42%; N 46.61%DFC
Melting PointMp 11°DFC
Boiling PointBp 118°DFC
Experimental Water Solubility1000 mg/mLUS EPA (1981)
Experimental logP-2.04HANSCH,C ET AL. (1995)
Experimental pKapKa 6.85DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2020 0.9DFC
Refractive Indexn20D 1.4565DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0udi-9000000000-eea8b0eac54fc00ef1d7Spectrum
GC-MS1,2-Ethanediamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-7161cac69670b52ad6d8Spectrum
GC-MS1,2-Ethanediamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-7161cac69670b52ad6d8Spectrum
Predicted GC-MS1,2-Ethanediamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-be1b3bae0b04dd47d3f2Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-422bce57d01a5c4b40daSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9000000000-2adab4e206e74c6e4cddSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-10122dff1e9e2c5162ffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-185f0df78bd120a2a575Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-474231ecdf536795c15aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-91445cb26017bea53317Spectrum
NMR
TypeDescriptionView
ChemSpider ID13835550
ChEMBL IDCHEMBL816
KEGG Compound IDNot Available
Pubchem Compound ID3301
Pubchem Substance IDNot Available
ChEBI ID30347
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31225
CRC / DFC (Dictionary of Food Compounds) IDCTX72-E:CTX72-E
EAFUS ID1177
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDEDN
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