기본 정보
- 표준 SMILES
Cc1ccoc1- InChIKey
KJRRQXYWFQKJIP-UHFFFAOYSA-N- 분자식
- C5H6O
- 평균 분자량
- 82.1 g/mol
- 단동위원소 질량
- 82.04186481
개요
3-methylfuran is a member of the class of furans that is furan in which the hydrogen at position 3 is replaced by a methyl group. It is a chemical that is produced in foods during food processing and preservation techniques that involve heat treatment such as cooking and pasteurization. It has a role as a plant metabolite, a fungal metabolite, an Aspergillus metabolite, a Penicillium metabolite and an environmental contaminant. It is a volatile organic compound and a member of furans.
이름 및 식별자
- 우선 이름
- 3-Methylfuran
- IUPAC
- 3-methylfuran
- 현지명
- 3-메틸푸란
- 영어명
- 3-Methylfuran
- 분자식
- C5H6O
- 분자량
- 82.1
이름 및 동의어
3-METHYLFURAN930-27-8DTXSID102392285R72A0440NNSC-346905CHEBI:172946RefChem:94899DTXCID30161719618-895-7Furan, 3-methyl-3-methylfurane3-methylfuran (stabilized with hq)
이름 더 보기
3-메틸푸란3-methyl-fura3-Methylfuran,98%3-Methylfuran, 98% 1GR3-Methylfuran in methanol3-Methylfuran(stabilizedwithHQ)>3-Methylfuran (stabilized with HQ)3-Methylfuran 100 μg/mL in Methanol
MFCD000601343-Methylfuran (stabilised with Hydroquinone)NSC 346905BRN 01042174-methylfuranUNII-5R72A0440N3-methyl-furan3-Methylfuran, AldrichCPR
데이터베이스 식별자
- CAS
930-27-8- PubChem CID
- 13587
- DTXSID
DTXSID10239228- ChEBI
CHEBI:172946- UNII
- 5R72A0440N
- EC Number
- 618-895-7
- Nikkaji
- J69.806G
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 13.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 43.2
실험 및 물리화학적 성질
SpringerMaterials PropertiesSchoenflies notation
물리화학적 성질
- 녹는점
- -94.28 °C · -94.28°C (estimate)
- 끓는 점
- 65 · 65-66 °C
- 밀도
- 0.92 · 0.92
- 굴절률
- 1.431 · 1.431-1.433
- 인화점
- -22 °C · -22 °C
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(소량으로 용해), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 액체
- Specific Gravity
- 0.923 · 0.923
- 색상
- 무색투명~연황색
- Henry's Law Constant
- 3.2 · 3.2×10-3 mol/(m3Pa) at 25℃, Wu et al. (2022)
- 안정성
- Light sensitive, Very volatile
- InChI
- InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
- InChIKey
- KJRRQXYWFQKJIP-UHFFFAOYSA-N
- SMILES
- O1C=CC(C)=C1
- LogP
- 2.157 · 2.157 (est)
- NIST
- 3 · Furan, 3-methyl-(930-27-8)
화학적 성질
Clear liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 6.8% (3 of 44) of reports.
Danger
H302 (86.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P316, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (86.4%)
안전 데이터
- wgk
- 3
- rtecs
- LU2630000
- ridadr
- 1993
- HS 번호
- 29321900
- risk_code
- 23-11-22-2017/11/13
- hazard_code
- T-F,T,F,Xn
- safety_code
- 45-38-28A-16-18
- 포장분류
- II
- 위험 등급
- 3
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 4 Oral
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
응용 분야
용도3-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.
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