基本情報
- 標準SMILES
Cc1ccco1- InChIKey
VQKFNUFAXTZWDK-UHFFFAOYSA-N- 分子式
- C5H6O
- 平均分子量
- 82.1 g/mol
- 単同位体質量
- 82.04186481
概要
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.
名称と識別子
- 優先名称
- 2-Methylfuran
- IUPAC
- 2-methylfuran
- 現地名
- 2-メチルフラン
- 英語名
- 2-Methylfuran
- 分子式
- C5H6O
- 分子量
- 82.1
名称と別名
2-METHYLFURAN534-22-5SilvanSylvan2-Methyl furanFuran, 2-methyl-5-Methylfuranalpha-Methylfuran2-METHYL-FURANDTXSID902561151O3BGW3F2NSC-3707
名称をさらに表示
2-メチルフランα-メチルフランシルバン2メチルフラン2‐メチルフランMEF2-methylfuraneFuran,2-methyl-FEMA 41792-methyl-furaNSC 3707NSC 5211
DTXCID405611FEMA NO. 4179CHEBI:88912RefChem:88322208-594-5MethylfuranFuran, methyl-.alpha.-Methylfuran
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 13.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 43.2
実験および物理化学的性質
Chemical Classes
Other Classes -> Ethers, Other
Flammable agents - 3rd degree
SpringerMaterials PropertiesSchoenflies notation
LogP
1.85
1.85
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.9132 at 68 °F (NTP, 1992) - Less dense than water; will float
0.908-0.917
0.827 @ 20°C
Flavoring AgentsEU Flavoring substances
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)
Flash Point-22 °F (NTP, 1992)
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 Density2.8 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
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
物理化学的性質
- 融点
- -88.7 °C · -88.7 °C
- 沸点
- 63 · 63-66 °C (lit.)
- 比重(密度)
- 0.91 g/mL · 0.91 g/mL at 25 °C (lit.)
- 蒸気密度
- 2.8 · 2.8 (vs air)
- 蒸気圧
- 139 mm · 139 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.433(lit.)
- FEMA
- 4179 · 4179 | 2-METHYLFURAN
- 闪点
- 8 °F · −8 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 3000 mg/l · 3000mg/l
- 外見
- 液体
- 色
- クリアイエロー
- 臭い (Odor)
- 1 %。エーテルアセトンチョコレート · プロピレングリコール中1.00%。エーテルアセトンチョコレート
- においのタイプ
- チョコレート
- 由来生物
- synthetic
- 水溶解度
- 0.3 g/100mL · 0.3g/100mL(20℃)
- 凝固点
- -88.68 ℃ · -88.68℃
- 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)
- 安定性
- Volatile
- InChI
- 1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
- InChIKey
- VQKFNUFAXTZWDK-UHFFFAOYSA-N
- SMILES
- Cc1ccco1
- LogP
- 1.79 · 1.79
- CAS データベース
- 534 · 534-22-5(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Furan, 2-methyl-(534-22-5)
- EPAの化学物質情報
- 2 · 2-Methylfuran (534-22-5)
化学的性質
化学的特性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.
安全と法規制
GHS分類
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
危険有害性情報
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.)
DOT LabelFlammable Liquid
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 ID and Guide2301 128
Reactive GroupEthers
Reactivity AlertsHighly Flammable
Reactivity Profile2-METHYLFURAN is incompatible with strong acids and strong bases. May react vigorously with oxidizing materials (NTP, 1992).
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
Air and Water ReactionsHighly flammable. Insoluble in water.
Hazard Classes and Categories
Flam. Liq. 2 (99.8%)
Flammable liquids - Category 2
Flammable agents - 3rd degree, Reactive agents - 1st degree
安全と保護具
Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
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:
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
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]
Personal Protective Equipment (PPE)Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Emergency Response Planning GuidelinesCAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = 500 ppm/4hr
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- LU2625000
- ridadr
- UN 2301
- 毒性
- LD50 orally in Rabbit: 167 mg/kg
- hs_code
- 29321900
- risk_code
- 11-23-23/24/25-2017/11/23
- 化審法
- (5)-5544
- 消防法
- 危-4-1-II
- hazard_code
- F,T
- safety_code
- 16-33-45-7/9-9
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 OralFlam. Liq. 2
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 5,000,000 - <10,000,000 lb
Industry UsesIntermediate
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
応用分野
用途化学中間体
用途有機合成原料。
天然物の起源Reported found in cooked beef, bread, butter, chicken, cocoa, coffee, currant, mint, tea and tomato.
使用2-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.
一般的な説明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.
調製方法
純化方法Wash it with acidified saturated ferrous sulfate solution (to remove peroxides), separate, dry with CaSO4 or CaCl2, and fractionally distil it from KOH immediately before use. To reduce the possibility of spontaneous polymerisation, addition of about one-third of its volume of heavy mineral oil to 2-methylfuran prior to distillation has been recommended. [Beilstein 17 H 36, 17 I 18, 17 II 39, 17 III/IV 265.]
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上流原料
下流製品
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