Cannabis Compound Database: Showing Compound Card for 2-Methyl-3-propylpyrazine (CDB006386)

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References XML

Record Information

Version

1.0

Created at

2021-01-13 17:43:56 UTC

Updated at

2021-01-13 17:43:57 UTC

CannabisDB ID

CDB006386

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

2-Methyl-3-propylpyrazine

Description

2-Methyl-3-propylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 2-Methyl-3-propylpyrazine is a moderately basic compound (based on its pKa). 2-Methyl-3-propylpyrazine is an earthy, green and nutty tasting compound. It is a colorless liquid with a nutty odour. 2-Methyl-3-propylpyrazine is a flavour component of cooked foods. 2-Methyl-3-propylpyrazine is formed during the combustion of cannabis and it can be found in cannabis smoke.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-N-propylpyrazine	HMDB
2-Methyl-3-propyl-pyrazine	HMDB
2-Propyl-3-methylpyrazine	HMDB
3-Propyl-2-methyl pyrazine	HMDB
3-Propyl-2-methylpyrazine	HMDB

Chemical Formula

C₈H₁₂N₂

Average Molecular Weight

136.1943

Monoisotopic Molecular Weight

136.100048394

IUPAC Name

2-methyl-3-propylpyrazine

Traditional Name

pyrazine, 2-methyl-3-propyl-

CAS Registry Number

Not Available

SMILES

CCCC1=C(C)N=CC=N1

InChI Identifier

InChI=1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3

InChI Key

XAWKNALRUSOTOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.64	ALOGPS
logP	0.95	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Basic)	1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.16 m³·mol⁻¹	ChemAxon
Polarizability	15.72 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

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Methyl-3-propylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-8900000000-5b74379579d57a6e95dd	Spectrum
Predicted GC-MS	2-Methyl-3-propylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methyl-3-propylpyrazine, 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-0900000000-104bf47c04a49592d9ca	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-a2ebc44300386b319094	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-18b5eab0a5a9dc1a080a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-c7abcd15263dda1a7665	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-9c2163b516f3f9f310ee	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9400000000-319dec4375ed06fbeb42	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-b8e227e98f0785866ef1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-9800000000-e2d1f71c60e41d3fc310	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zg3-9100000000-7a7367a1e92b227e17e2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-560d709635c029cd0cba	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-7366517ad7b70984a0f3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9100000000-e67501e490cc3f4b9bb2	2021-09-25	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0041252

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021160

KNApSAcK ID

Not Available

Chemspider ID

76857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85224

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for 2-Methyl-3-propylpyrazine (CDB006386)

Structure for CDB006386 (2-Methyl-3-propylpyrazine)