Showing Compound Ethyl nitrite (FDB003266)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:44 UTC

Update date

2018-05-28 23:11:23 UTC

Primary ID

FDB003266

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl nitrite

Description

Ethyl nitrite 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 ether tasting compound. Based on a literature review very few articles have been published on Ethyl nitrite.

CAS Number

109-95-5

Structure

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

Synonyms

Synonym	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
Ethyl nitrile	biospider
Ethyl-nitrite-	biospider
Spirit of ethyl nitrite	biospider
Spirit of nitrous ether	biospider
Sweet spirit of niter	biospider
Sweet spirit of nitre	biospider

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C2H5NO2

IUPAC name

ethyl nitrite

InChI Identifier

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

InChI Key

QQZWEECEMNQSTG-UHFFFAOYSA-N

Isomeric SMILES

CCON=O

Average Molecular Weight

75.0666

Monoisotopic Molecular Weight

75.032028409

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.

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

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 32.00%; H 6.71%; N 18.66%; O 42.63%	DFC
Melting Point	Not Available
Boiling Point	Bp 17°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl nitrite, non-derivatized, GC-MS Spectrum	splash10-003r-9000000000-88c8ffa4f735e44499c2	Spectrum
GC-MS	Ethyl nitrite, non-derivatized, GC-MS Spectrum	splash10-003r-9000000000-02ab86d458672b7fbb29	Spectrum
GC-MS	Ethyl nitrite, non-derivatized, GC-MS Spectrum	splash10-003r-9000000000-88c8ffa4f735e44499c2	Spectrum
GC-MS	Ethyl nitrite, non-derivatized, GC-MS Spectrum	splash10-003r-9000000000-02ab86d458672b7fbb29	Spectrum
Predicted GC-MS	Ethyl nitrite, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9000000000-169c090fede1be15063e	Spectrum
Predicted GC-MS	Ethyl nitrite, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-1ae84828b6bc55206870	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9000000000-aabf8c1374179e07c9ec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-52b047a2640f5e50c802	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-2e640c55585dfc51c85e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-08fdd8f7b68e0a92d89a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fv-9000000000-c5039cbb7b3f9849ed87	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-6cd058429dff79d73c52	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-fc33db11fdb6f217ef8c	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-f0922a415a539567bf02	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-7a3b3d89a0ae19b4c8c3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-a0441e6336543cb88423	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-9628ab69369c74bd1df3	2021-09-25	View Spectrum