Methyl 2-furoate
기본 정보
- CAS
1334-76-5- 표준 SMILES
COC(=O)c1ccco1- InChIKey
HDJLSECJEQSPKW-UHFFFAOYSA-N- 분자식
- C6H6O3
- 평균 분자량
- 126.11 g/mol
- 단동위원소 질량
- 126.03169405
개요
Methyl 2-Furancarboxylate is a carboxylic ester. It is functionally related to a 2-furoic acid.
이름 및 식별자
- 우선 이름
- Methyl 2-furoate
- IUPAC
- methyl furan-2-carboxylate
- 영어명
- Methyl 2-furoate
- 분자식
- C6H6O3
- 분자량
- 126.11
이름 및 동의어
Methyl 2-furoate611-13-2Methyl furan-2-carboxylateMethyl pyromucateMETHYL FUROATE2-Furancarboxylic acid, methyl ester2-FUROIC ACID, METHYL ESTERFEMA No. 2703O9A8D29YDENSC-35551DTXSID7060598RefChem:157337
이름 더 보기
FEMA 2703MEFAT2-METHYLFUROATEMethyle furoateMethyl-2-furoat
DTXCID9042962210-254-6Methyl 2-furancarboxylate2-(Methoxycarbonyl)furan2-Furancarboxylic Acid Methyl EsterPyromucic acid methyl esterMethyl 2-furylcarboxylate2-Furoic acid methyl ester
데이터베이스 식별자
- CAS
1334-76-5、611-13-2- PubChem CID
- 11902
- DTXSID
DTXSID7060598- ChEBI
CHEBI:167081- UNII
- O9A8D29YDE
- EC Number
- 210-254-6、215-614-6
- Nikkaji
- J7.016E
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 39.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 111
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (Methyl 2-furoate) -> IFRA transparency List
LogP
1.00
1.08
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.176-1.181
Flavoring AgentsEU Flavoring substances
Solubility
insoluble to slightly soluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
181.00 to 182.00 °C. @ 760.00 mm Hg
181 °C
Refractive Index1.485-1.490
Physical Description
Liquid
Colourless to pale yellow liquid, berry, fruity, winey, heavy odour
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (98.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1609 reports by companies from 10 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2-Furancarboxylic acid, methyl ester
Regulation (EC) No 1831/2003 (amended)
Methyl 2-furancarboxylate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Furancarboxylic acid, methyl ester: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (98.4%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- LV1950000
- ridadr
- UN 2810 6.1/PG 3
- HS 번호
- 29321900
- risk_code
- 36/37/38-21/22-22
- hazard_code
- Xn,Xi
- safety_code
- 26-36-36/37/39
- 포장분류
- III
- 위험 등급
- 6.1
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
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
General Manufacturing Information2-Furancarboxylic acid, methyl ester: ACTIVE
응용 분야
개요Methyl 2-furoate has a pleasant, fruity odor similar to mushroom, fungus or tobacco with a sweet, tart, fruity taste that is quite heavy. May be prepared from 2-furoic acid in methanol solution in the presence of HCL as catalyst (oxidation or Carmizzaro reaction).
출처Reported found in cranberry, guava, baked potato, raisin, papaya, blackberry, baked potato, tomato, cognac, coffee, filbert, peanut, cocoa, passion fruit, almonds, tamarind, soursop, dried bonito, kiwifruit, mountain papaya, wild rice, okra, grape brandy and roasted hazelnut.
용도Methyl 2-furoate (Methyl furan-2-carboxylate, Methyl pyromucate) was used to synthesize cis-fused 5-oxofuro[2,3-b]furans. It was also used in the preparation of sesquiterpene lactone.
일반 설명Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.
제조 방법
From 2-furoic acid in methanol solution in the presence of HCl as catalyst (oxidation or Carmizzaro reaction)
상·하류 제품 정보
상류 원료
관련 반응
66건
화합물 노트
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