CAS 54300-08-2 2-Acetyl-3,5-dimethylpyrazine (HCID 104721)

部分構造検索類似構造を探す

基本情報

CAS: 54300-08-2
標準SMILES: CC(=O)c1ncc(C)nc1C
InChIKey: UCGOSAWBWFUKDT-UHFFFAOYSA-N
分子式: C8H10N2O
平均分子量: 150.18 g/mol
単同位体質量: 150.07931294

概要

2-Acetyl-3,5-dimethylpyrazine is an aromatic ketone.

名称と識別子

優先名称: 2-Acetyl-3,5-dimethylpyrazine
IUPAC: 1-(3,5-dimethylpyrazin-2-yl)ethanone
現地名: 3,5-ジメチル-2-アセチルピラジン
英語名: 2-Acetyl-3,5-dimethylpyrazine
分子式: C8H10N2O
分子量: 150.18

名称と別名

2-Acetyl-3,5-dimethylpyrazineEthanone, 1-(3,5-dimethylpyrazinyl)-1-(3,5-dimethylpyrazin-2-yl)ethan-1-one1-(3,5-Dimethylpyrazinyl)ethan-1-oneUNII-RES1FSY5Z7RES1FSY5Z7EINECS 259-076-0Ethanone, 1-(3,5-dimethyl-2-pyrazinyl)-Pyrazine, 2-acetyl-3,5-dimethyl1-(3,5-Dimethyl-2-pyrazinyl)ethanone1-(3,5-Dimethyl-2-pyrazinyl)-1-ethanoneDTXSID1068938

名称をさらに表示

3,5-ジメチル-2-アセチルピラジン1-(3,5-ジメチルピラジン-2-イル)エタノン2-アセチル-3,5-ジメチルピラジン2-アセチル-3,5(6)-ジメチルピラジン, MIXTURE OF ISOMERS2-アセチル-3,5(6)-ジメチルピラジン、異性体混合物2-アセチル-3,5-ジメチルピラジン (2-アセチル-3,6-ジメチルピラジン含む)FEMA 33271-(3,5-Dimethylpyrazin-2-yl)ethanone2-ACETYL-3,5(OR 6)-DIMETHYLPYRAZINEFEMA NUMBER 33272-Acetyl-3,5-diMethy2-ACETYL-3,5-DIMETHYLPRAZINE

1-(3,5-Dimethylpyrazinyl)-EthanoneFEMA NO. 3327, 5-METHYL-1-(3,5-Dimethyl-2-pyrazinyl)-Ethanone1-(3,5-Dimethylpyrazinyl)ethanone, 9CIRefChem:84967DTXCID20416762-Acetyl-3,5(6)-dimethylpyrazineUCGOSAWBWFUKDT-UHFFFAOYSA-N

物性

構造計算による物性

XLogP: 0.6
極性表面積: 42.9 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 158

実験および物理化学的性質

Flavoring AgentsEU Flavoring substances

Boiling Point70.00 °C. @ 7.00 mm Hg

物理化学的性質

沸点: 70 °C7 · 70 °C7 mm Hg(lit.)
比重(密度): 1.073 g/mL · 1.073 g/mL at 25 °C(lit.)
蒸気圧: 3 mm · 3 mm Hg ( 20 °C)
FEMA: 3327 · 3327 | 2-ACETYL-3,5(AND 6)-DIMETHYLPYRAZINE
屈折率: 20 · n20/D 1.517(lit.)
闪点: 195 °F · 195 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
酸解離定数(Pka): 1.25 · 1.25±0.10(Predicted)
色: Colorless to Light orange to Yellow
臭い (Odor): 0.1 %。ローストしたヘーゼルナッツの香り · プロピレングリコール中0.10%。ローストしたヘーゼルナッツの香り
においのタイプ: ナッティ
JECFA Number: 786 · 786
LogP: 1.08 · 1.08
CAS データベース

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 6.3% (90 of 1421) of reports.

Warning

H302 (90.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1421 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Ethanone, 1-(3,5-dimethylpyrazinyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanone, 1-(3,5-dimethylpyrazinyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (90.6%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing InformationEthanone, 1-(3,5-dimethyl-2-pyrazinyl)-: INACTIVE

応用分野

天然物の起源Reported found in coffee

調製方法

製造方法From the corresponding dimethyl-ethylpyrazine by bromination, followed by oxidation to the ketone

サプライヤー100 社

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化合物ノート

読み込み中…

3,5-ジメチル-2-アセチルピラジン