기본 정보
- CAS
13679-70-4- 표준 SMILES
Cc1ccc(C=O)s1- InChIKey
VAUMDUIUEPIGHM-UHFFFAOYSA-N- 분자식
- C6H6OS
- 평균 분자량
- 126.18 g/mol
- 단동위원소 질량
- 126.01393581
개요
5-Methyl-2-thiophenecarboxaldehyde is a member of thiophenes.
이름 및 식별자
- 우선 이름
- 5-Methyl-2-thiophenecarboxaldehyde
- IUPAC
- 5-methylthiophene-2-carbaldehyde
- 현지명
- 메틸(5-)티오펜-2-알데히드
- 영어명
- 5-Methylthiophene-2-carboxaldehyde
- 분자식
- C6H6OS
- 분자량
- 126.18
이름 및 동의어
13679-70-45-METHYL-2-THIOPHENECARBOXALDEHYDE5-Methylthiophene-2-carbaldehyde5-Methylthiophene-2-carboxaldehyde2-Thiophenecarboxaldehyde, 5-methyl-2-Formyl-5-methylthiophene5-Methyl-2-formylthiophene5-Methylthiophene-2-aldehydebread thiophene5-Methyl-2-thiophencarboxaldehydeFEMA No. 3209DTXSID0047169
이름 더 보기
메틸(5-)티오펜-2-알데히드5-메틸-2-싸이오펜카복스알데하이드2-Methyl-5-thiophenecarboxaldehydeFEMA 3209AKOS B015983AKOS BBS-00003245TIMTEC-BB SBB004249
thiophene, 2-Methyl, 5-formyl5-Methyl-2-carboxaldehyde-thiopheneEINECS 237-178-6Thiophen-2-carboxaldehyde, 5-methylUNII-UDF14S002LNSC 875425-Methyl-2-thienylcarbaldehydeUDF14S002L
데이터베이스 식별자
- CAS
13679-70-4- PubChem CID
- 61663
- DTXSID
DTXSID0047169- ChEMBL
CHEMBL3186212
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 45.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 92.5
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (5-Methyl-2-thiophenecarboxaldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.168-1.172
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in most organic solvents
Miscible at room temperature (in ethanol)
Boiling Point113-114 °C (25 mm Hg)
Refractive Index1.574-1.586
Physical DescriptionPale yellow, gold, orange or dark brown liquid; roasted, nutty odour
물리화학적 성질
- 녹는점
- 184 · 184-186 °C
- 끓는 점
- 114 °C/25 · 114 °C/25 mmHg (lit.)
- 밀도
- 1.17 g/mL · 1.17 g/mL at 25 °C (lit.)
- 굴절률
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 4.8% (66 of 1383) of reports.
Warning
H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1383 reports by companies from 7 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2-Thiophenecarboxaldehyde, 5-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Thiophenecarboxaldehyde, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (93%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29349990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 23-24/25-36-26-7/9-37
- 위험 등급
- IRRITANT, AIR SENSITIVE
- F 고인화성물질
- 8
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 10 - Combustible liquids
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
General Manufacturing Information2-Thiophenecarboxaldehyde, 5-methyl-: ACTIVE
응용 분야
개요May be synthesized from thiophene (or its derivatives) and formamide in the presence of POCl3; from N-(2-thenyl)formaldimines.
출처Reported found in French fried potato, roasted peanuts, tomato, wheat bread, raw chicken, cooked beef, pork liver, cognac, malt whiskey, coffee, popcorn, krill, shrimp and okra
용도5-Methylthiophene-2-carboxaldehyde is used as a food additive. It is an analytical reagent. The reagent has been synthesized and characterized using IR, 1H NMR and Mass spectral data.
일반 설명5-Methyl-2-thiophenecarboxaldehyde can be obtained as a product from 2-thiophenecarboxaldehyde via metalation, and alkylation, followed by a series of reactions.
제조 방법
From thiophene (or its derivatives) and formamide in the presence of POCl3; from N-(2-thienyl)formaldimines.
상·하류 제품 정보
상류 원료
관련 반응
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