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Acetylpyrazine structure
Acetylpyrazine structure

Acetylpyrazine

Iupac Name:1-pyrazin-2-ylethanone
CAS No.:22047-25-2
Molecular Weight:122.12464
Introduction: 2-acetylpyrazine is white to pale yellow crystalline powder with a nutty, popcorn, bread-crust odor. It is soluble in water and stable under ordinary conditions. It is used to manufacture many polycyclic compounds and used as useful structures in pharmaceuticals and perfumes. It is a component of the folates (vitamin B compounds) and of the isoalloxazine ring nucleus of flavins. Numerous pyrazine derivatives such as pyrazine polycyclic compounds, alkyl-, alicyclic-, and alkylaryl-substituted compounds, derivatives containing oxygenated functional groups and thio-functional groups in the side-chains are used in biological, drug, flavoring and perfumery industry. 2-acetylpyrazine is used as food additive, commonly used in chocolate and baked goods.
1. Names and Identifiers
1.1 Name
Acetylpyrazine
1.2 Synonyms

1-PYRAZIN-2-YLETHAN-1-ONE 1-PYRAZIN-2-YL-ETHANONE ACETYLPYRAZINE ACETYLPYRAZINE, 2- FEMA 3126 Methyl 2-pyrazinyl ketone METHYL PYRAZINYL KETONE METHYL-2-PYRAZINYL KETONE

1.3 CAS No.
22047-25-2
1.4 CID
30914
1.5 EINECS(EC#)
244-753-5
1.6 Molecular Formula
C6H6N2O (isomer)
1.7 Inchi
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
1.8 InChkey
DBZAKQWXICEWNW-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(=O)C1=NC=CN=C1
1.10 Isomers Smiles
CC(=O)C1=NC=CN=C1
2. Properties
3.1 Density
1.136
3.2 Melting Point
75-78℃
3.3 Boiling Point
212.9 oC at 760 mmHg
3.4 Vapour
0.095mmHg at 25°C
3.5 Refractive Index
1.518
3.6 Flash Point
84.4 oC
3.7 Appearance
Light yellow to yellow-brownish powder
3.8 Chemical Properties
LIGHT YELLOW TO YELLOW-BROWNISH POWDER
3.9 Odor
popcorn-like odor
3.10 pKa
0.30±0.10(Predicted)
3.11 Stability
Stable under normal temperatures and pressures.
3.12 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3.13 Water Solubility
slightly soluble in water; soluble in organic solvents
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.2 Risk Statements
R36/37/38
5.3 Safety Statements
S24/25
5.4 HazardClass
IRRITANT
5.5 Safety

A skin and eye irritant. When heated to decomposition emits toxic fumes of NOx.
Safety Information of 2-Acetylpyrazine (CAS NO.22047-25-2):
Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-24/25?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S24/25:Avoid contact with skin and eyes.
WGK Germany: 2
Hazard Note: Irritant
TSCA: T
HazardClass: IRRITANT

5.6 Specification

?2-Acetylpyrazine (CAS NO.22047-25-2), its Synonyms are 1-Pyrazinylethanone ; Ethanone, 1-pyrazinyl- ; Acetylpyrazine ; Ketone, methyl pyrazinyl ; Methyl pyrazinyl ketone ; Ethanone, 1-(2-pyrazinyl)- ; Pyrazin-1-ylethan-1-one .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:122.12464g/mol
  • Molecular Formula:C6H6N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:122.048012819
  • Monoisotopic Mass:122.048012819
  • Complexity:114
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:42.8
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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