기본 정보
- 표준 SMILES
Cc1ccco1- InChIKey
VQKFNUFAXTZWDK-UHFFFAOYSA-N- 분자식
- C5H6O
- 평균 분자량
- 82.1 g/mol
- 단동위원소 질량
- 82.04186481
개요
2-methylfuran appears as a clear colorless liquid with an ethereal odor. Flash point -22 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors heavier than air.
이름 및 식별자
- 우선 이름
- 2-Methylfuran
- IUPAC
- 2-methylfuran
- 현지명
- 2-메틸퓨란
- 영어명
- 2-Methylfuran
- 분자식
- C5H6O
- 분자량
- 82.1
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
27137-41-3、534-22-5- PubChem CID
- 10797
- DTXSID
DTXSID9025611- ChEMBL
CHEMBL1445555- ChEBI
CHEBI:88912- UNII
- 51O3BGW3F2
- EC Number
- 208-594-5、248-253-8
- Nikkaji
- J6.337A
물성
구조 계산 물성
- XLogP
- 1.8
- 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
Chemical Classes
Other Classes -> Ethers, Other
Flammable agents - 3rd degree
LogP
1.85
1.85
Density
0.9132 at 68 °F (NTP, 1992) - Less dense than water; will float
0.908-0.917
0.827 @ 20°C
Solubility
less than 1 mg/mL at 72.5 °F (NTP, 1992)
3 mg/mL at 20 °C
Slightly soluble in water
Soluble (in ethanol)
Boiling Point
145 to 151 °F at 760 mmHg (NTP, 1992)
64 °C
63.7 °C @760 [mm Hg]
Melting Point
-127.7 °F (NTP, 1992)
-87.5 °C
-88.7 °C
Vapor Pressure
59 mmHg at 32 °F ; 95 mmHg at 50 °F; 142 mmHg at 68 °F (NTP, 1992)
142.0 [mmHg]
139 [mm Hg] @20 °C
물리화학적 성질
- 녹는점
- -88.7 °C · -88.7 °C
- 끓는 점
- 63 · 63-66 °C (lit.)
- 밀도
- 0.91 g/mL · 0.91 g/mL at 25 °C (lit.)
- 증기 밀도
- 2.8 · 2.8 (vs air)
- 증기압
- 139 mm · 139 mm Hg ( 20 °C)
- 굴절률
- 20 · n20/D 1.433(lit.)
- FEMA
- 4179 · 4179 | 2-METHYLFURAN
- 인화점
- 8 °F · −8 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 3000 mg/L · 3000mg/L
- 물리적 상태
- 액체
- 색상
- 맑은 노란색
- 냄새
- 1 % · 프로필렌 글리콜 중 1.00%. 미묘한 아세톤 초콜릿
- 냄새 유형
- 초콜릿
- 생물학적 소스
- synthetic
- 수용성
- 0.3 g/100mL · 0.3g/100mL(20℃)
- JECFA Number
- 1487 · 1487
- BRN
- 103733 · 103733
- Henry's Law Constant
- 1.5 · 1.5×10-3 mol/(m3Pa) at 25℃, Wieland et al. (2015)
- 안정성
- 휘발성 물질
- InChI
- 1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
- InChIKey
- VQKFNUFAXTZWDK-UHFFFAOYSA-N
- SMILES
- Cc1ccco1
- LogP
- 1.79 · 1.79
- NIST
- 2 · Furan, 2-methyl-(534-22-5)
- EPA
- 2 · 2-Methylfuran (534-22-5)
화학적 성질
2-Methylfuran is a cyclic diene possessing ether-like properties. It is highly reactive with many inorganic and organic compounds yielding a variety of new derivatives which await exploration for the development of commercial applications.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (1 of 468) of reports.
Danger
H225 (99.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P303+P361+P353, P304+P340, P305+P351+P338, P316, P320, P321, P330, P337+P317, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 468 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
유해성 정보
Regulatory Information
Chemical: Furan, 2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Furan, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Furan, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26140
2-Methylfuran: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.
Hazards Summary
Causes liver changes and somnolence in inhalation studies of rats; [RTECS] Furan-substituted aliphatic hydrocarbons have not been evaluated for safe use as flavoring agents due to unresolved toxicological concerns, mainly being the carcinogenicity of furan in animal experiments; [JECFA] Contains 0.024% BHT (CAS# 128-37-0) as a stabilizer; May cause irritation; Toxic by inhalation; [Sigma-Aldrich MSDS] See Furan.
DOT Hazard Classification
2-Methylfuran
UN2301
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Hazard Classes and Categories
Flam. Liq. 2 (99.8%)
Flammable liquids - Category 2
Flammable agents - 3rd degree, Reactive agents - 1st degree
안전 및 보호
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Immediate precautionary measure
Protective Action Criteria (PAC)
0.33 [ppm]
3.7 [ppm]
22 [ppm]
독성 정보
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- LU2625000
- ridadr
- UN 2301
- 독성
- LD50 orally in Rabbit: 167 mg/kg
- HS 번호
- 29321900
- risk_code
- 11-23-23/24/25-2017/11/23
- hazard_code
- F,T
- safety_code
- 16-33-45-7/9-9
- 포장분류
- II
- 위험 등급
- 3
- 기존화학 물질
- KE-24112
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 OralFlam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Pharmaceutical and Medicine Manufacturing
Furan, 2-methyl-: ACTIVE
응용 분야
출처Reported found in cooked beef, bread, butter, chicken, cocoa, coffee, currant, mint, tea and tomato.
용도2-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.
일반 설명A clear colorless liquid with an ethereal odor. Flash point -22°F. Less dense than water and insoluble in water. Hence floats on water. Vapors heavier than air.
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