기본 정보
- 표준 SMILES
CC(=O)c1cnccn1- InChIKey
DBZAKQWXICEWNW-UHFFFAOYSA-N- 분자식
- C6H6N2O
- 평균 분자량
- 122.12 g/mol
- 단동위원소 질량
- 122.04801281
개요
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.
이름 및 식별자
- 우선 이름
- Acetylpyrazine
- IUPAC
- 1-pyrazin-2-ylethanone
- 영어명
- Acetylpyrazine
- 분자식
- C6H6N2O
- 분자량
- 122.12
이름 및 동의어
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
이름 더 보기
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
데이터베이스 식별자
- CAS
22047-25-2- PubChem CID
- 30914
- DTXSID
DTXSID5047085- ChEMBL
CHEMBL3188662- ChEBI
CHEBI:145236- UNII
- GR391IBU5C
- EC Number
- 244-753-5
- Nikkaji
- J27.905F
물성
구조 계산 물성
- XLogP
- 0.2
- 극성 표면적
- 42.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 114
실험 및 물리화학적 성질
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
물리화학적 성질
- 녹는점
- 76 · 76-78 °C (lit.)
- 끓는 점
- 78 · 78-79°C 8mm
- 밀도
- 1.1075 · 1.1075
- 굴절률
- 1.535 · 1.5350 (estimate)
- FEMA
- 3126 · 3126 | ACETYLPYRAZINE
- 인화점
- 78 · 78-79°C/8mm
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 0.3 · 0.30±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- 냄새
- 팝콘 같은 냄새
- 냄새 유형
- 팝콘
- 생물학적 소스
- synthetic
- JECFA Number
- 784 · 784
- BRN
- 109630 · 109630
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- 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
- NIST
- Acetylpyrazine(22047-25-2)
- EPA
- 1 · Ethanone, 1-pyrazinyl- (22047-25-2)
화학적 성질
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.
안전 및 규제
GHS 분류
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.
유해성 정보
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%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-29922
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
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
응용 분야
출처Reported 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.
용도Acetylpyrazine has been used in synthesis of:7-heteroaryl-pyrazolo[1,5-a]pyrimidine-3-carboxamidescopper (II) complexes with di-imine ligandsN(4) substituted thiosemicarbazones
일반 설명2-Acetylpyrazine has been identified as one of the volatile flavor constituents in popcorn, wheat and rye bread crust.
제조 방법
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: 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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