基本情報
- CAS
24683-00-9- 標準SMILES
COc1nccnc1CC(C)C- InChIKey
UXFSPRAGHGMRSQ-UHFFFAOYSA-N- 分子式
- C9H14N2O
- 平均分子量
- 166.22 g/mol
- 単同位体質量
- 166.11061307
概要
Pyrazine, 2-methoxy-3-(2-methylpropyl)- is an aromatic ether and a member of pyrazines.
名称と識別子
- 優先名称
- 2-Isobutyl-3-methoxypyrazine
- IUPAC
- 2-methoxy-3-(2-methylpropyl)pyrazine
- 現地名
- 2-イソブチル-3-メトキシピラジン
- 英語名
- 2-Methoxy-3-isobutyl pyrazine
- 分子式
- C9H14N2O
- 分子量
- 166.22
名称と別名
2-ISOBUTYL-3-METHOXYPYRAZINE24683-00-93-Isobutyl-2-methoxypyrazine2-Methoxy-3-(2-methylpropyl)pyrazine2-Methoxy-3-isobutylpyrazinePyrazine, 2-methoxy-3-(2-methylpropyl)-FEMA No. 3132DTXSID9051907Pyrazine, 2-isobutyl-3-methoxy-S327O0T12ODTXCID4030469RefChem:473806
名称をさらに表示
2-イソブチル-3-メトキシピラジン3-イソブチル-2-メトキシピラジン3-メトキシ-2-イソブチルピラジン3-メトキシ-2-(2-メチルプロピル)ピラジン2-メトキシ-3-イソブチルピラジン2-メトキシ-3-(2-メチルプロピル)ピラジン2‐イソブチル‐3‐メトキシピラジン2-イソブチル-3-メトキシピラジン ODOR STANDARD2-イソブチル-3-メトキシピラジン Odor Standard, 1000 µg/mL in Methanol2-イソブチル-3-メトキシピラジン, 98%ipmpFEMA 3132Femano.3132FEMA NUMBER 3132Thymol Impurity?372-Methoxy-3-isobutyl
246-402-12-methoxy-3-isobutyl pyrazine1dzkIBMPMFCD000061283-methoxy-2-isobutylpyrazine2-Isobutyl-3-methoxy-pyrazinePyrazine, 2-isobutyl-3-methoxy
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 35 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
- 3
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 128
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
FragrancesFragrance Ingredient (2-Isobutyl-3-methoxypyrazine) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.983-1.003
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water, organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point60 °C (2 mm Hg)
Refractive Index1.487-1.497
Physical Descriptioncolourless to slightly yellow liquid with a green bell pepper, green pea odour
物理化学的性質
- 沸点
- 294.44 °C · 294.44°C (rough estimate)
- 比重(密度)
- 0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 83.4% (241 of 289) of all reports.
Warning
H315 (16.6%): 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 289 reports by companies from 6 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: Pyrazine, 2-methoxy-3-(2-methylpropyl)-
Regulation (EC) No 1831/2003 (amended)
Pyrazine, 2-methoxy-3-(2-methylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pyrazine, 2-methoxy-3-(2-methylpropyl)-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (16.6%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1230 3/PG 2
- hs_code
- 29339900
- risk_code
- 36/37/38-39/23/24/25-23/24/25-11
- 消防法
- 危-4-3-III
- hazard_code
- Xi,T,F
- safety_code
- 26-36-24/25-45-36/37-16-7
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
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
General Manufacturing InformationPyrazine, 2-methoxy-3-(2-methylpropyl)-: ACTIVE
応用分野
用途有機合成原料。
説明2-Isobutyl-3-methoxypyrazine has an extremely powerful odor with a reported threshold value of 2 parts per trillion in water. Diluted water solutions exhibit a characteristic odor of green bell peppers. May be synthesized by condensation of leucine amide with glyoxal, followed by methylation with CH2H2.
天然物の起源Reported present in green bell pepper, coffee, galbanum oil, potato products, peas, grapes, lettuce, sherry, white wine, cocoa, beans, beetroot, passion fruit and okra.
使用2-Isobutyl-3-methoxypyrazine has been employed as a model odorant molecule during an electrochemical assay for the detection of odorant molecules based on a rat odorant-binding protein (rOBP3).
一般的な説明2-Isobutyl-3-methoxypyrazine, a potent bell-pepper odourant, has been found to bind to cow olfactory mucosa homogenate.
調製方法
製造方法By condensation of leucine amide with glyoxal followed by methylation with CH2H2
上流・下流製品情報
上流原料
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