3-Acetyl-6-methylpyridine

HCID 95292

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Basic information

CAS: 36357-38-7
Standard SMILES: CC(=O)c1ccc(C)nc1
InChIKey: PVRYOKQFLBSILA-UHFFFAOYSA-N
Molecular formula: C8H9NO
Average molar mass: 135.16 g/mol
Monoisotopic mass: 135.06841391

Names & identifiers

Preferred name: 3-Acetyl-6-methylpyridine
IUPAC: 1-(6-methyl-3-pyridinyl)ethanone
English name: 5-ACETYL-2-METHYLPYRIDINE
Molecular formula: C8H9NO
Molecular weight: 135.16

Names & synonyms

36357-38-73-Acetyl-6-Methylpyridine1-(6-methylpyridin-3-yl)ethanone2-Methyl-5-acetylpyridine1-(6-Methylpyridin-3-yl)ethan-1-oneEthanone, 1-(6-methyl-3-pyridinyl)-5-Acetyl-2-picoline1-(6-Methyl-3-pyridyl)-1-ethanone0H4J36GB7B1-(6-Methyl-3-pyridinyl)ethanoneEINECS 252-995-8NSC 27972

Show more names

5-Acetyl-2-Methylpyridin1-(6-methyl-3-pyridyl)ethanone5-Acetyl-2-Methyl Piridine 96%

NSC-27972DTXSID5067970KETONE, METHYL 6-METHYL-3-PYRIDYLRefChem:496590DTXCID80391625-Acetyl-2-methylpyridineMFCD001281131-(6-Methyl-pyridin-3-yl)-ethanone

Database identifiers

CAS: 36357-38-7
PubChem CID: 95292
DTXSID: DTXSID5067970
UNII: 0H4J36GB7B
EC Number: 252-995-8
Nikkaji: J31.346G

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 17.6 °C · 17.6°C
Boiling point: 55 · 55-56°C/Oil Pump
Density: 1.0168 · 1.0168
refractive index: 1.5302 · 1.5302 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
pka: 4.15 · 4.15±0.10(Predicted)
color: Colourless to Pale Yellow
Water Solubility: Partly miscible with water.
CAS DataBase Reference: 36357 · 36357-38-7(CAS DataBase Reference)
FDA UNII: 0 H4J36GB7B · 0H4J36GB7B
EPA Substance Registry System: 1 · Ethanone, 1-(6-methyl-3-pyridinyl)- (36357-38-7)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
TSCA: TSCA listed
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS06
Hazard statements: H301-H315-H319-H335
Precautionary statements: P261-P280a-P301+P310a-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanone, 1-(6-methyl-3-pyridinyl)-: INACTIVE

Applications

Uses5-Acetyl-2-methylpyridine is used in the preparation of pyridine-2,5-dicarboxylic acid by using potassium permanganate as an oxidant. Further, it serves as a ligand for Suzuki coupling.