Showing Compound 2-Ethoxy-3-methylpyrazine (FDB008534)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:07 UTC

Update date

2018-05-28 22:20:52 UTC

Primary ID

FDB008534

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethoxy-3-methylpyrazine

Description

2-Ethoxy-3-methylpyrazine belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. 2-Ethoxy-3-methylpyrazine is an earthy, hazelnut, and pineapple tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-3-methylpyrazine.

CAS Number

32737-14-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Ethoxy-3(5 or 6)-methylpyrazine, mixture	HMDB
2-Ethoxy-3-methyl-pyrazine	HMDB
2-Methyl-3(5 or 6)-ethoxypyrazine, mixture	HMDB
2-Methyl-3-ethoxypyrazine	HMDB
Pyrazine, 3-ethoxy-2-methyl	HMDB
2-Ethoxy-3-methylpyrazine	db_source
Pyrazine, 2-ethoxy-3-methyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	153 g/L	ALOGPS
logP	1.64	ALOGPS
logP	0.46	ChemAxon
logS	0.05	ALOGPS
pKa (Strongest Basic)	1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.86 m³·mol⁻¹	ChemAxon
Polarizability	14.68 Å³	ChemAxon
Number of Rings	1	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

C7H10N2O

IUPAC name

2-ethoxy-3-methylpyrazine

InChI Identifier

InChI=1S/C7H10N2O/c1-3-10-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3

InChI Key

MMKWCKGYULOKET-UHFFFAOYSA-N

Isomeric SMILES

CCOC1=C(C)N=CC=N1

Average Molecular Weight

138.1671

Monoisotopic Molecular Weight

138.079312952

Classification

Description

Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Alkyl aryl ethers

Alternative Parents

Substituents

Alkyl aryl ether
Pyrazine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 60.85%; H 7.29%; N 20.27%; O 11.58%	DFC
Melting Point	Not Available
Boiling Point	Bp48 88-90°	DFC
Experimental Water Solubility	Not Available
Experimental logP	1.82	YAMAGAMI,C ET AL. (1990)
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
Predicted GC-MS	2-Ethoxy-3-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01rf-9500000000-ad6c1789a9a7ac09484b	Spectrum
Predicted GC-MS	2-Ethoxy-3-methylpyrazine, 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	splash10-000i-1900000000-38bd1a72979679cfcf36	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-5a94c72d7ea3e739f350	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-9100000000-6059b60f654d7aece54e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-ff4a2be38d2c9d2def99	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-9100000000-7d468ad0ed5ac86a9ef4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9000000000-3212d9267457bfd1bf60	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dr-0900000000-202dfb6cbf6f62fe97c9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4900000000-ab0d9316e2d56bf93d32	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9000000000-3f79a3a3e5a81b96e592	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-bf618e0cda7bbb6587ee	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9600000000-fd1008c850c69e303433	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f3849199b58dab0c840b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

109585

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

122941

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31850

CRC / DFC (Dictionary of Food Compounds) ID

NDX62-K:DNB30-F

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1008221

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
hazelnut	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted almonds	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.