Showing Compound 2-Isopropyl-5-methoxypyrazine (FDB019739)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:33 UTC

Update date

2019-11-26 03:17:48 UTC

Primary ID

FDB019739

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Isopropyl-5-methoxypyrazine

Description

2-Isopropyl-5-methoxypyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 2-Isopropyl-5-methoxypyrazine has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), robusta coffees (Coffea canephora), alcoholic beverages, root vegetables, and nuts. This could make 2-isopropyl-5-methoxypyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isopropyl-5-methoxypyrazine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	57.1 g/L	ALOGPS
logP	2.09	ALOGPS
logP	1.35	ChemAxon
logS	-0.43	ALOGPS
pKa (Strongest Basic)	0.54	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	42.31 m³·mol⁻¹	ChemAxon
Polarizability	16.64 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

C8H12N2O

IUPAC name

2-methoxy-5-(propan-2-yl)pyrazine

InChI Identifier

InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3

InChI Key

GSVQZEKWEURMLP-UHFFFAOYSA-N

Isomeric SMILES

COC1=NC=C(N=C1)C(C)C

Average Molecular Weight

152.1937

Monoisotopic Molecular Weight

152.094963016

Classification

Description

Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Methoxypyrazines

Alternative Parents

Substituents

Methoxypyrazine
Alkyl aryl ether
Heteroaromatic compound
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 63.13%; H 7.95%; N 18.41%; O 10.51%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Isopropyl-5-methoxypyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f8i-7900000000-e4af4d8b5abadb7e4cb7	Spectrum
Predicted GC-MS	2-Isopropyl-5-methoxypyrazine, 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	splash10-0udi-0900000000-c8b6f779ee5eae32c6e3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-65910022be85ae0182b8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-9ebe283cfa24e16b7270	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-a4327b9226512f89b5d8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-0ac29fea6cdf8d9ae3a6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-f636ceaf3646436d08d2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-4dca928c5defcd195898	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-4900000000-fd47f08ccb5faa5eb171	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kur-9000000000-b4b9a10b31112565c4d2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-4920948e818c9af84110	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-f4182547e98e580fb167	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0apl-9100000000-ea078a15cfbb2bc89326	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

83563

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

92558

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40052

CRC / DFC (Dictionary of Food Compounds) ID

MCP85-N:MCQ97-X

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

Not Available

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Isopropyl-5-methoxypyrazine (FDB019739)

Structure for FDB019739 (2-Isopropyl-5-methoxypyrazine)