기본 정보
- 표준 SMILES
CC(=O)c1ccco1- InChIKey
IEMMBWWQXVXBEU-UHFFFAOYSA-N- 분자식
- C6H6O2
- 평균 분자량
- 110.11 g/mol
- 단동위원소 질량
- 110.03677943
이름 및 식별자
- 우선 이름
- 2-Acetylfuran
- IUPAC
- 1-(furan-2-yl)ethanone
- 현지명
- 2아세틸퓨란
- 영어명
- 2-Acetylfuran
- 분자식
- C6H6O2
- 분자량
- 110.11
이름 및 동의어
2-Acetylfuran1192-62-71-(furan-2-yl)ethanoneAcetylfuran2-Furyl methyl ketoneEthanone, 1-(2-furanyl)-1-(2-Furyl)ethanoneMethyl 2-furyl ketoneKetone, 2-furyl methyl2-Furylethanone1-(Furan-2-yl)ethan-1-one1-(2-FURANYL)ETHANONE
이름 더 보기
2아세틸퓨란2-furylACFFEMA 31632-Acetyfuran2-furylmethyl2-acetylfurane
FEMA No. 3163Q5ZRP80K02CHEBI:59983NSC-4665NSC-49133DTXSID0051601RefChem:85001DTXCID1030153
데이터베이스 식별자
- CAS
1192-62-7- PubChem CID
- 14505
- DTXSID
DTXSID0051601- ChEBI
CHEBI:59983- UNII
- Q5ZRP80K02
- EC Number
- 214-757-1
- Nikkaji
- J45.573C
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 30.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 98
실험 및 물리화학적 성질
LogP0.52
Density1.102-1.107
Solubility
Very slightly soluble in water; Slightly soluble in propylene glycol, vegetable oils
Soluble (in ethanol)
Boiling Point
67.00 °C. @ 10.00 mm Hg
67 °C (10 mm Hg)
Melting Point33 °C
Refractive Index1.505-1.510
Physical Description
Solid
Yellow to brown liquid; Coffee-like aroma
Kovats Retention Index
879；878；892；881；887；892；884；883；882；882；882；890；876；882；886；887；889；895；896；893
914；925；906；888；925；910；916；929；927；910；910；910；910.6；908；909；915；923；904；923；907
1511；1519；1501；1488；1500；1500；1510；1510；1496；1507；1475；1489；1497；1500；1479；1475；1511；1511；1498；1489
물리화학적 성질
- 녹는점
- 26 · 26-28 °C(lit.)
- 끓는 점
- 67 °C10 · 67 °C10 mm Hg(lit.)
- 밀도
- 1.098 g/mL · 1.098 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.5070(lit.)
- FEMA
- 3163 · 3163 | 2-FURYL METHYL KETONE
- 인화점
- 160 °F · 160 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 51.2 mg/mL · >51.2 mg/mL in DMSO; >52 mg/mL in EtOH
- 물리적 상태
- 액체 또는 저융점 고체
- 색상
- 연한 노란색에서 주황색으로, 시간이 지남에 따라 어두워집니다.
- Specific Gravity
- 1.098 · 1.098
- 냄새
- 1 % · 디프로필렌 글리콜 중 1.00%. 달콤한 발삼 아몬드 코코아 카라멜 커피
- 냄새 유형
- 발사믹
- 생물학적 소스
- synthetic
- 폭발한계
- 2.1 · 2.1-15.2%(V)
- 수용성
- 물에 불용성.
- JECFA Number
- 1503 · 1503
- BRN
- 107909 · 107909
- 주요 응용
- 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
- 화장품 원료 기능
- 향수
- InChI
- 1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
- InChIKey
- IEMMBWWQXVXBEU-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccco1
- LogP
- 0.52 · 0.52
- NIST
- 1 · Ethanone, 1-(2-furanyl)-(1192-62-7)
- EPA
- 2 · 2-Acetylfuran (1192-62-7)
화학적 성질
2-Acetylfuran is a gold-colored solid with an odor of sweet balsam almond cocoa, caramel coffee. It is incompatible with strong oxidizing agents, strong reducing agents, and strong bases. It is combustible. On decomposition, 2-acetylfuran releases carbon monoxide and carbon dioxide. It is insoluble in water, but soluble in alcohol, dipropylene glycol, and ethyl ether. natural products exist in the volatile aroma components of coffee, tomatoes, beer, green tea, raisins and potato chips, etc.
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (96.8%): Toxic if swallowed [Danger Acute toxicity, oral]；H310 (95.6%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H319 (92.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (96.2%): Fatal if inhaled [Danger Acute toxicity, inhalation]
P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P320, P321, P330, P337+P317, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1517 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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: Ethanone, 1-(2-furanyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furyl methyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanone, 1-(2-furanyl)-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (96.8%)；Acute Tox. 2 (95.6%)；Eye Irrit. 2 (92.9%)；Acute Tox. 2 (96.2%)
규제 정보
Regulatory Information
Chemical: Ethanone, 1-(2-furanyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furyl methyl ketone: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- OB3870000
- ridadr
- UN 2811 6.1/PG 2
- 독성
- rat,LC50,inhalation,1130mg/m3/4H (1130mg/m3),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDLUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0559116,
- HS 번호
- 29321900
- risk_code
- 20/21-25-41-36/37-23/25
- hazard_code
- T
- safety_code
- 26-36/37/39-45-39-38-28A
- 포장분류
- II
- 위험 등급
- 6.1
- 기존화학 물질
- KE-17366
- 위험 참고 사항
- Toxic
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 2 OralAcute Tox. 3 DermalEye Irrit. 2
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-(2-furanyl)-: ACTIVE
응용 분야
출처2-Acetylfuran is the most abundant flavour compound in Tamarind, where its aroma, in conjunction with alpha-terpineol, citral and some trace pyrazines, contributes to the flavour.Reported found as a constituent in coffee aroma; also isolated from beech and oak wood tar oils; an aroma component of yellow passion fruit (Passiflora edulis f. flavicarpa); also a volatile flavor component of potato chips. Also reported in tomato paste, roasted beef, grilled pork, beer, rum, red wine and green tea.
용도2-Acetylfuran is a widely used reagent in manufacturing pharmaceuticals and aroma compounds.
일반 설명2-Furyl methyl ketone is a volatile heterocyclic flavor compound that may be formed in food due to Maillard reaction. It has been reported in roasted sesame seeds, fried beef and sweet corn products.
제조 방법
2-Acetylfuran is synthesized from furan and acetyl chloride by a Friedel–Kraft condensation.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: 2-acetylfuran is a furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). It is a member of furans, a methyl ketone and an aromatic ketone.
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