Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2018-05-28 23:11:23 UTC
Primary IDFDB003266
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl nitrite
DescriptionEthyl nitrite, also known as hyponitrous ether or NITRE, belongs to the class of organic compounds known as organic o-nitroso compounds. These are organic compounds containing a n-nitroso group -ON=O. Ethyl nitrite is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl nitrite is an ether tasting compound.
CAS Number109-95-5
Structure
Thumb
Synonyms
SynonymSource
SPIRIT OF nitrous etherHMDB
NITREHMDB
SWEET spirit OFHMDB
Ethyl nitrite spiritHMDB
Ethylester kyseliny dusiteHMDB
FEMA 2446HMDB
Hyponitrous etherHMDB
Nitrosyl ethoxideHMDB
Nitrous acid, ethyl esterHMDB
Nitrous etherHMDB
Nitrous ethyl etherHMDB
Spirit OF ethyl nitriteHMDB
Sweet spirit OF niterHMDB
Sweet spirit OF nitreHMDB
Ethyl nitrilebiospider
Ethyl-nitrite-biospider
Spirit of ethyl nitritebiospider
Spirit of nitrous etherbiospider
Sweet spirit of niterbiospider
Sweet spirit of nitrebiospider
Predicted Properties
PropertyValueSource
Water Solubility50.7 g/LALOGPS
logP0.42ALOGPS
logP0.9ChemAxon
logS-0.17ALOGPS
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.66 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity17.95 m³·mol⁻¹ChemAxon
Polarizability6.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H5NO2
IUPAC nameethyl nitrite
InChI IdentifierInChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3
InChI KeyQQZWEECEMNQSTG-UHFFFAOYSA-N
Isomeric SMILESCCON=O
Average Molecular Weight75.0666
Monoisotopic Molecular Weight75.032028409
Classification
Description Belongs to the class of organic compounds known as organic o-nitroso compounds. These are organic compounds containing a n-nitroso group -ON=O.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic nitroso compounds
Direct ParentOrganic O-nitroso compounds
Alternative Parents
Substituents
  • Organic o-nitroso compound
  • Alkyl nitrite
  • Organic nitrite
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 32.00%; H 6.71%; N 18.66%; O 42.63%DFC
Melting PointNot Available
Boiling PointBp 17°DFC
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
GC-MSEthyl nitrite, non-derivatized, GC-MS Spectrumsplash10-003r-9000000000-88c8ffa4f735e44499c2Spectrum
GC-MSEthyl nitrite, non-derivatized, GC-MS Spectrumsplash10-003r-9000000000-02ab86d458672b7fbb29Spectrum
GC-MSEthyl nitrite, non-derivatized, GC-MS Spectrumsplash10-003r-9000000000-88c8ffa4f735e44499c2Spectrum
GC-MSEthyl nitrite, non-derivatized, GC-MS Spectrumsplash10-003r-9000000000-02ab86d458672b7fbb29Spectrum
Predicted GC-MSEthyl nitrite, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-169c090fede1be15063eSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-1ae84828b6bc55206870Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-9000000000-aabf8c1374179e07c9ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-52b047a2640f5e50c802Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-2e640c55585dfc51c85eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-08fdd8f7b68e0a92d89aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fv-9000000000-c5039cbb7b3f9849ed87Spectrum
NMRNot Available
ChemSpider ID7735
ChEMBL IDCHEMBL1551365
KEGG Compound IDNot Available
Pubchem Compound ID8026
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31239
CRC / DFC (Dictionary of Food Compounds) IDCVD95-F:CVD95-F
EAFUS ID1277
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022941
SuperScent IDNot Available
Wikipedia IDEthyl_nitrite
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
Flavours
FlavorCitations
ether
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference