기본 정보
- 표준 SMILES
COC(=O)c1ccco1- InChIKey
HDJLSECJEQSPKW-UHFFFAOYSA-N- 분자식
- C6H6O3
- 평균 분자량
- 126.11 g/mol
- 단동위원소 질량
- 126.03169405
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
LogP1.00
Density1.176-1.181
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
Kovats Retention Index
950；956；956；950
983；984.9；983；980；983；978；981；985；978；972；937；976；975；970
1572；1553；1563；1562；1563；1563；1564；1565；1567；1569；1561；1515；1558；1557；1561；1578；1561；1570；1567.4
물리화학적 성질
- 끓는 점
- 181 °C · 181 °C (lit.)
- 밀도
- 1.179 g/mL · 1.179 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.487(lit.)
- FEMA
- 2703 · 2703 | METHYL 2-FUROATE
- 인화점
- 164 °F · 164 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 액체
- 색상
- 투명하고 연한 노란색에서 갈색까지
- 냄새
- 과일향, 버섯 같은 냄새
- 냄새 유형
- 곰팡이
- 생물학적 소스
- synthetic
- 수용성
- 약간 용해됨
- Merck
- 14 · 14,4307
- JECFA Number
- 746 · 746
- BRN
- 111110 · 111110
- 화장품 원료 기능
- 향수
- InChI
- 1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
- InChIKey
- HDJLSECJEQSPKW-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccco1
- LogP
- 0.99 · 0.99
- NIST
- 2 · Methyl 2-furoate(611-13-2)
- EPA
- 2 · 2-Furancarboxylic acid, methyl ester (611-13-2)
화학적 성질
Colorless to light yellow liqui
안전 및 규제
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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
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%)
규제 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
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
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
Cellular LocationsCytoplasm；Extracellular
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
하류 제품
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