기본 정보
- 표준 SMILES
Cc1cnc(C)c(C)n1- InChIKey
IAEGWXHKWJGQAZ-UHFFFAOYSA-N- 분자식
- C7H10N2
- 평균 분자량
- 122.17 g/mol
- 단동위원소 질량
- 122.08439832
개요
Trimethylpyrazine is a member of the class of pyrazines that is pyrazine in which three hydrogens at positions 2, 3 and 5 have been replaced by methyl groups. It has a role as a pheromone, a flavouring agent, an animal metabolite, a plant metabolite and a bacterial metabolite.
이름 및 식별자
- 우선 이름
- Trimethylpyrazine
- IUPAC
- 2,3,5-trimethylpyrazine
- 현지명
- 2,3,5-트리메틸피라진
- 영어명
- 2,3,5-Trimethylpyrazine
- 분자식
- C7H10N2
- 분자량
- 122.17
이름 및 동의어
2,3,5-Trimethylpyrazine14667-55-1TRIMETHYLPYRAZINEPyrazine, trimethyl-2,3,5-Trimethyl pyrazine2,3,6-TrimethylpyrazineFEMA No. 3244DTXSID1047075Q8PR0W8TITDTXCID9027075CHEBI:190131RefChem:441845
이름 더 보기
2,3,5-트라이메틸피라진2,3,5-트리메틸피라진FEMA 32442,3,5-TriMethylpyrazine 99%FEMA NUMBER 3244Compound Fr14500trimethyl-pyrazin2.3.5-Methyl pyrazine
238-712-0Pyrazine, 2,3,5-trimethyl-Trimethyl-pyrazinetrimethyl pyrazineMFCD00006145Pyrazine, 2,3,5-trimethylCCRIS 2932EINECS 238-712-0
데이터베이스 식별자
- CAS
14667-55-1- PubChem CID
- 26808
- DTXSID
DTXSID1047075- ChEMBL
CHEMBL320146- ChEBI
CHEBI:190131- UNII
- Q8PR0W8TIT
- EC Number
- 238-712-0
- Nikkaji
- J27.872F
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 25.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 92.9
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (2,3,5-Trimethylpyrazine) -> IFRA transparency List
LogP
0.95
0.95
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.960-0.990
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water, oils, organic solvents
miscible at room temperature (in ethanol)
Boiling Point171 °C
Refractive Index1.500-1.509
Physical Description
Liquid
colourless to slightly yellow liquid with a roasted nut, baked potato odour
물리화학적 성질
- 녹는점
- 156 °C · 156 °C
- 끓는 점
- 171 · 171-172 °C (lit.)
- 밀도
- 0.979 g/mL · 0.979 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.5040(lit.)
- FEMA
- 3244 · 3244 | 2,3,5-TRIMETHYLPYRAZINE
- 인화점
- 130 °F · 130 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 클로로포름(약간 용해됨)
- 산도 계수 (pKa)
- 2.69 · 2.69±0.10(Predicted)
- 물리적 상태
- Liquid
- 색상
- Colorless to Light yellow to Light orange
- Specific Gravity
- 0.979 · 0.979
- 냄새
- 커피와 코코아를 연상시키는 구운 냄새
- 냄새 유형
- 견과류
- 생물학적 소스
- synthetic
- JECFA Number
- 774 · 774
- BRN
- 2423 · 2423
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
- InChIKey
- IAEGWXHKWJGQAZ-UHFFFAOYSA-N
- SMILES
- Cc1cnc(C)c(C)n1
- LogP
- 1.1 · 1.10
- NIST
- Pyrazine, trimethyl-(14667-55-1)
- EPA
- Trimethylpyrazine (14667-55-1)
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (99.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1880 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
유해성 정보
Regulatory Information
Chemical: Pyrazine, trimethyl-
Regulation (EC) No 1831/2003 (amended)
Pyrazine, 2,3,5-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyrazine, 2,3,5-trimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Pyrazine, trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Flam. Liq. 3 (99.7%)
Flammable liquids - Category 3
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UQ3907000
- ridadr
- UN 1993 3/PG 3
- 독성
- rat,LD50,oral,806mg/kg (806mg/kg),Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
- HS 번호
- 29339900
- risk_code
- 10-22-36/37/38
- hazard_code
- Xn
- safety_code
- 16-26-36/37/39
- 포장분류
- III
- 위험 등급
- 3
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
U.S. Production2021: 26 lb
Consumer UsesFragrance
Household ProductsInformation on 1 consumer products that contain Trimethylpyrazine in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPyrazine, 2,3,5-trimethyl-: ACTIVE
응용 분야
출처Reported present in bakery products, roasted barley, cocoa products, coffee, dairy products, meat, peanuts, filberts, pecans, popcorn, potato products, rum and whiskey, soy products, raw asparagus, baked potato, wheaten bread, crispbread, Swiss cheese, coffee, black tea, green tea, roasted barley, roasted filbert, heated beef, roasted peanut, soybean, raw beans, coriander seed, scallop, guava, kohlrabi, bell pepper, blue, Swiss and Gruyere cheese, boiled egg, fatty fish, beer, sherry, barley, peanut, oat products, coconut, beans, mushroom, trassi, almond, macadamia nut, sesame seed, coriander seed, rice, licorice, sweet corn, malt, peated malt, wort, krill, fermented shrimp, crab, okra, crayfish, clam, scallop and squid.
용도Trimethylpyrazine is a key aroma compound of dark chocolates differing in organoleptic properties.
일반 설명2,3,5-Trimethylpyrazine is present in brown cheese.
제조 방법
From 2,5-dimethylpyrazine by ring alkylation with MeLi; by condensing propylenediamine with 2,3-butanedione.
상·하류 제품 정보
하류 제품
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