메틸피라진
2-메틸피라진 · 메틸피라진 · 2-메틸-피라진 · Pyrazine, methyl- · METHYLPYRAZINE · FEMA 3309 · methyl-pyrazin · 3-Methylpyrazine
식별자 및 물리적 특성
| CAS No. | 109-08-0 |
|---|---|
| 분자식 | C5H6N2 |
| 평균 분자량 | 94.11 g/mol |
| 단동위원소 질량 | 94.05309819 g/mol |
| SMILES | Cc1cnccn1 |
| InChIKey | CAWHJQAVHZEVTJ-UHFFFAOYSA-N |
| PubChem CID | 7976 |
| ChEMBL | CHEMBL479791 |
| ChEBI | CHEBI:89015 |
| EC No. | 203-645-8 |
| DTXSID | DTXSID4047620 |
| 현지명 | 메틸피라진 |
화학 및 물리적 성질
| XLogP | 0.2 |
|---|---|
| 극성 표면적 | 25.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 54 |
| 물질 분류 | Nitrogen Compounds -> Pyrazines |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| 향료 | Fragrance Ingredient (2-Methylpyrazine) -> IFRA transparency List |
| LogP(분배 계수) | 0.210.23 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.007-1.0331.03 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 1000 mg/mL at 20 °Csoluble in water and oilsmiscible at room temperature (in ethanol)>20.87 mg/mL in EtOH with ultrasonic>49.9 mg/mL in DMSO |
| 끓는 점 | 135.00 °C. @ 761.00 mm Hg137 °C135 °C/761 mmHg (lit.) |
| 녹는점 | -29 °C-29 °C (lit.) |
| 굴절률 | 1.501-1.509n20/D 1.504(lit.) |
| Physical Description | Colorless liquid[Alfa Aesar MSDS]colourless to slightly yellow liquid with a nutty, cocoa-like odour |
| FEMA | 3309 | 2-METHYLPYRAZINE |
| 인화점 | 122 °F |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 1.45(at 27℃) |
| 색상 | 무색투명~미황색 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 열매가 많은 코코아 구운 초콜릿 땅콩 그린 |
| 향취 유형 | 견과류 |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 완전히 섞임. |
| JECFA Number | 761 |
| BRN | 105778 |
| 헨리 상수 | 4.5×100 mol/(m3Pa) at 25℃, Buttery et al. (1971) |
| 주요 응용 | 향료 및 향 |
| InChI | 1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3 |
| InChIKey | CAWHJQAVHZEVTJ-UHFFFAOYSA-N |
| SMILES | Cc1cnccn1 |
| LogP(분배 계수) | 0.18 |
| NIST | Pyrazine, methyl-(109-08-0) |
| EPA | Pyrazine, methyl- (109-08-0) |
화학적 성질
2-Methylpyrazine has a nutty, cocoa, green, roasted, chocolate, meaty odor.
안전 및 규제
| GHS 분류 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1659 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226: Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: Pyrazine, methyl-Regulation (EC) No 1831/2003 (amended)2-Methylpyrazine: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] An irritantHarmful by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable liquids - Category 3 |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | UQ3675000 |
| 운송 번호(UN) | UN 1993 3/PG 3 |
| 독성 | mouse,LD50,intraperitoneal,1820mg/kg (1820mg/kg),Toxicology and Applied Pharmacology. Vol. 17, Pg. 244, 1970. |
| 관세 코드 | 29339990 |
| 위험 문구(R) | 10-22-36/37/38 |
| 위험 표시 | Xn,Xi,F |
| 안전 문구(S) | 26-36-16 |
| 포장분류 | III |
| 위험 등급 | 3Acute Tox. 4 OralFlam. Liq. 3 |
| 기존화학 물질 | KE-25312 |
| 저장 분류 | 3 - Flammable liquids |
용도
개요
2-Methylpyrazine has an odor threshold in water variously reported at 60,000 or 105,000 ppb. May be prepared from the corresponding carboxylic acid; by catalytic dehydrogenation of 2-methyl-piperazine; by condensation of methylglyoxal with ethylenediamine.
출처
Reported found in bakery products, roasted barley, cocoa products, coffee, dairy products, cooked meats, peanuts, filberts, pecans, popcorn, potato chips, rum and whiskey, soy product, roasted filberts, roasted almonds, guava, papaya, asparagus, kohlrabi, baked and fried potato, milk, boiled egg, smoked fish, beer, coffee, sesame seed, rice, sukiyaki, buckwheat, sweet corn, corn tortillas, malt, wort, wild rice, okra, crayfish, clam, squid and maté.
용도
2-Methylpyrazine is used as flavoring agents in bread fresh bread, butter, chocolate, chocolate cocoa, coffee, meat roasted, nut almond.
일반 설명
2-Methylpyrazine is an alkyl-substituted pyrazine used as a key intermediate in the synthesis of pyrazineamide, an anti-tubercular drug.
제조 및 합성 방법
제조 방법
From corresponding carboxylic acid; by catalytic dehydrogenation of 2-methyl-piperazine; by condensation of methylglyoxal with ethylenediamine