| Common Name |
2-Acetyl-3-ethylpyrazine
| Description |
2-Acetyl-3-ethylpyrazine is a flavouring ingredient2-acetyl-3-ethylpyrazine belongs to the family of Pyrazines. These 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.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29410 (2-Acetyl-3-ethylpyrazine)
| Synonyms |
| Value |
Source |
1-(3-Ethyl-2-pyrazinyl)-ethanoneHMDB
1-(3-Ethyl-2-pyrazinyl)ethanoneHMDB
1-(3-Ethylpyrazinyl)-ethanoneHMDB
1-(3-Ethylpyrazinyl)ethan-1-oneHMDB
1-(3-Ethylpyrazinyl)ethanoneHMDB
1-(3-Ethylpyrazinyl)ethanone, 9ciHMDB
2-Acetyl-3-ethyl-1,4-diazineHMDB
2-Ethyl-3-acetyl pyrazineHMDB
3-Ethyl-2-acetylpyrazineHMDB
FEMA 3250HMDB
Pyrazine, 2-acetyl-3-ethylHMDB
| Chemical Formlia |
C8H10N2O
| Average Molecliar Weight |
150.1778
| Monoisotopic Molecliar Weight |
150.079312952
| IUPAC Name |
1-(3-ethylpyrazin-2-yl)ethan-1-one
| Traditional Name |
1-(3-ethylpyrazin-2-yl)ethanone
| CAS Registry Number |
32974-92-8
| SMILES |
CCC1=NC=CN=C1C(C)=O
| InChI Identifier |
InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3
| InChI Key |
PPJSYGVFDJEMRP-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R, where R = aryl group and R=alkyl group.
| Kingdom |
Organic compounds
| Super Class |
Organooxygen compounds
| Class |
Carbonyl compounds
| Sub Class |
Ketones
| Direct Parent |
Aryl alkyl ketones
| Alternative Parents |
Pyrazines
Heteroaromatic compounds
Azacyclic compounds
Organonitrogen compounds
Hydrocarbon derivatives
| Substituents |
Aryl alkyl ketone
Pyrazine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility30.5 mg/mLALOGPS
logP0.94ALOGPS
logP0.31ChemAxon
logS-0.69ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)0.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.99 m3·mol-1ChemAxon
Polarizability15.75 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-0udi-0900000000-d9d690262e62a69b5d13View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0ue9-1900000000-a21fe0e5b38c6b57fb29View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-001l-9400000000-b0d35be18fb4ac02c539View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0002-0900000000-857ce5d97ad595b8cddeView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-052b-0900000000-7232ec3b876069f007c1View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0pb9-9400000000-507dd6eff33d4ce586cdView in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000499
| KNApSAcK ID |
Not Available
| Chemspider ID |
55779
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29410
| Metagene Link |
HMDB29410
| METLIN ID |
Not Available
| PubChem Compound |
61918
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Angiotensin II 5-valine
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 12163113
