ContaminantDB: Ethyl nitrite

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:35:57 UTC

Update Date

2016-11-09 01:09:17 UTC

Accession Number

CHEM004149

Identification

Common Name

Ethyl nitrite

Class

Small Molecule

Description

Ethyl nitrite is a flavouring ingredient The chemical compound ethyl nitrite is an alkyl nitrite. It may be prepared from ethanol

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
OSHA Hazardous Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
SPIRIT OF nitrous ether	ChEMBL, HMDB
NITRE	ChEMBL, HMDB
SWEET spirit OF	ChEMBL, HMDB
Ethyl nitrite spirit	HMDB
Ethylester kyseliny dusite	HMDB
FEMA 2446	HMDB
Hyponitrous ether	HMDB
Nitrosyl ethoxide	HMDB
Nitrous acid, ethyl ester	HMDB
Nitrous ether	HMDB
Nitrous ethyl ether	HMDB
Spirit OF ethyl nitrite	HMDB
Sweet spirit OF niter	HMDB
Sweet spirit OF nitre	HMDB

Chemical Formula

C₂H₅NO₂

Average Molecular Mass

75.067 g/mol

Monoisotopic Mass

75.032 g/mol

CAS Registry Number

109-95-5

IUPAC Name

ethyl nitrite

Traditional Name

ethyl nitrite

SMILES

CCON=O

InChI Identifier

InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3

InChI Key

QQZWEECEMNQSTG-UHFFFAOYSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic nitroso compounds

Direct Parent

Organic 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	50.7 g/L	ALOGPS
logP	0.42	ALOGPS
logP	0.9	ChemAxon
logS	-0.17	ALOGPS
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	17.95 m³·mol⁻¹	ChemAxon
Polarizability	6.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-003r-9000000000-88c8ffa4f735e44499c2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-003r-9000000000-02ab86d458672b7fbb29	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-003r-9000000000-88c8ffa4f735e44499c2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-003r-9000000000-02ab86d458672b7fbb29	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000000000-169c090fede1be15063e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-1ae84828b6bc55206870	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9000000000-aabf8c1374179e07c9ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-52b047a2640f5e50c802	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-2e640c55585dfc51c85e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-08fdd8f7b68e0a92d89a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fv-9000000000-c5039cbb7b3f9849ed87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-6cd058429dff79d73c52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-fc33db11fdb6f217ef8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-f0922a415a539567bf02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-7a3b3d89a0ae19b4c8c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-a0441e6336543cb88423	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-9628ab69369c74bd1df3	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031239

FooDB ID

FDB003266

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Ethyl nitrite

Chemspider ID

7735

ChEBI ID

Not Available

PubChem Compound ID

8026

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Gago B, Nystrom T, Cavaleiro C, Rocha BS, Barbosa RM, Laranjinha J, Lundberg JO: The potent vasodilator ethyl nitrite is formed upon reaction of nitrite and ethanol under gastric conditions. Free Radic Biol Med. 2008 Aug 15;45(4):404-12. doi: 10.1016/j.freeradbiomed.2008.04.027. Epub 2008 Apr 26.

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Ethyl nitrite (CHEM004149)

Structure for CHEM004149: Ethyl nitrite