基本情報
- 標準SMILES
CC(=O)c1cnccn1- InChIKey
DBZAKQWXICEWNW-UHFFFAOYSA-N- 分子式
- C6H6N2O
- 平均分子量
- 122.12 g/mol
- 単同位体質量
- 122.04801281
概要
2-acetylpyrazine is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is a member of pyrazines and an aromatic ketone.
名称と識別子
- 優先名称
- Acetylpyrazine
- IUPAC
- 1-pyrazin-2-ylethanone
- 現地名
- 2-アセチルピラジン
- 英語名
- Acetylpyrazine
- 分子式
- C6H6N2O
- 分子量
- 122.12
名称と別名
Acetylpyrazine2-ACETYLPYRAZINE22047-25-2Ethanone, 1-pyrazinyl-1-(pyrazin-2-yl)ethan-1-one1-pyrazin-2-ylethanone1-PyrazinylethanonePyrazin-1-ylethan-1-oneEthanone, l-pyrazinyl-FEMA No. 3126DTXSID5047085GR391IBU5C
名称をさらに表示
2-アセチルピラジン1-(ピラジン-2-イル)エタノン1-(2-ピラジニル)エタノンアセチルピラジンメチル2-ピラジニルケトン2‐アセチルピラジンアセチルピラジン, 2-FEMA 31262-Acetyl1-PYRAZIN-2-YL-ETHANONE9H-12-AcylpyrazineFEMA NUMBER 3126ACETYL-2-PYRAZIN
DTXCID3027085NSC-72374CHEBI:145236RefChem:85006244-753-5Methyl pyrazinyl ketone1-(pyrazin-2-yl)ethanoneKetone, methyl pyrazinyl
データベース識別子
- CAS
22047-25-2- PubChem CID
- 30914
- DTXSID
DTXSID5047085- ChEMBL
CHEMBL3188662- ChEBI
CHEBI:145236- UNII
- GR391IBU5C
- EC Number
- 244-753-5
- Nikkaji
- J27.905F
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 42.9 Ų
- 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
- 9
- 形式電荷
- 0
- 複雑度
- 114
実験および物理化学的性質
FragrancesFragrance Ingredient (Acetylpyrazine) -> IFRA transparency List
LogP0.20
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; soluble in organic solvents
moderately soluble (in ethanol)
Boiling Point188 °C
Melting Point75 - 77 °C
Physical Description
Solid
colourless to pale yellow crystals with a nutty, popcorn, breadcrust odour
物理化学的性質
- 融点
- 76 · 76-78 °C (lit.)
- 沸点
- 78 · 78-79°C 8mm
- 比重(密度)
- 1.1075 · 1.1075
- 屈折率
- 1.535 · 1.5350 (estimate)
- FEMA
- 3126 · 3126 | ACETYLPYRAZINE
- 闪点
- 78 · 78-79°C/8mm
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- クロロホルム（微量）、メタノール（微量）
- 外見
- 個体
- 酸解離定数(Pka)
- 0.3 · 0.30±0.10(Predicted)
- 色
- ホワイトからオフホワイト
- 臭い (Odor)
- ポップコーンのような臭い
- においのタイプ
- ポップコーン
- 由来生物
- synthetic
- JECFA Number
- 784 · 784
- BRN
- 109630 · 109630
- 主な用途
- フレーバーそして香料
- 化粧品成分の機能
- 香料
- InChI
- 1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
- InChIKey
- DBZAKQWXICEWNW-UHFFFAOYSA-N
- SMILES
- CC(=O)c1cnccn1
- LogP
- 0.2 · 0.20
- CAS データベース
- 22047 · 22047-25-2(CAS DataBase Reference)
- NISTの化学物質情報
- Acetylpyrazine(22047-25-2)
- EPAの化学物質情報
- 1 · Ethanone, 1-pyrazinyl- (22047-25-2)
化学的性質
化学的特性Acetylpyrazine is a light yellow to yellow-brownish powder that has a nutty, popcorn, bread crust odor. It is one of the volatile aroma components in popcorn, wheat and rye crusts.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 54.2% (154 of 284) of all reports.
Warning
H315 (45.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 284 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Ethanone, 1-pyrazinyl-
Regulation (EC) No 1831/2003 (amended)
Ethanone, 1-pyrazinyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (45.8%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-(2-pyrazinyl)-: ACTIVE
応用分野
用途有機合成原料。
天然物の起源Reported found in guava fruit (Psidium guajava L.), wheaten bread, other types of breads, boiled and cooked beef, grilled/roasted uncured pork, pork liver, cocoa, coffee, black tea, roasted barley, roasted filbert (Corylus avellano), roasted peanut (Arachis hypogea), roasted almond (Prunus amygdalus), scallop, filberts, popcorn and sesame oil.
使用Acetylpyrazine has been used in synthesis of:7-heteroaryl-pyrazolo[1,5-a]pyrimidine-3-carboxamidescopper (II) complexes with di-imine ligandsN(4) substituted thiosemicarbazones
一般的な説明2-Acetylpyrazine has been identified as one of the volatile flavor constituents in popcorn, wheat and rye bread crust.
調製方法
製造方法synthesis of acetylpyrazine: By the ester condensation of EtO2 C-pyrazine; by dehydrating pyrazynamide with POCI3 and then reacting the resulting 2-cyano-pyrazine with methyl magnesium bromide.
上流・下流製品情報
上流原料
下流製品
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補足説明
定義ChEBI: 2-acetylpyrazine is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is an aromatic ketone and a member of pyrazines.
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