基本情報
- 標準SMILES
Cc1ccc(C)o1- InChIKey
GSNUFIFRDBKVIE-UHFFFAOYSA-N- 分子式
- C6H8O
- 平均分子量
- 96.13 g/mol
- 単同位体質量
- 96.05751488
概要
2,5-dimethylfuran is a clear yellow oily liquid. Aromatic caustic odor. (NTP, 1992)
名称と識別子
- 優先名称
- 2,5-Dimethylfuran
- IUPAC
- 2,5-dimethylfuran
- 現地名
- 2,5-ジメチルフラン
- 英語名
- 2,5-Dimethylfuran
- 分子式
- C6H8O
- 分子量
- 96.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
625-86-5- PubChem CID
- 12266
- DTXSID
DTXSID7022093- ChEMBL
CHEMBL1416448- ChEBI
CHEBI:89052- UNII
- DR5HL9OJ7Y
- EC Number
- 210-914-3
- Nikkaji
- J45.569E
物性
構造計算による物性
- XLogP
- 2.2
- 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
- 7
- 形式電荷
- 0
- 複雑度
- 53.2
実験および物理化学的性質
Chemical Classes
Other Classes -> Ethers, Other
Flammable agents - 3rd degree
LogP
2.24
2.24
Density
0.8883 at 68 °F (NTP, 1992) - Less dense than water; will float
0.892-0.898
Solubility
less than 1 mg/mL at 72.5 °F (NTP, 1992)
Slightly soluble in water
Soluble (in ethanol)
Boiling Point
198 to 201 °F at 760 mmHg (NTP, 1992)
92.00 to 94.00 °C. @ 760.00 mm Hg
93 °C
Melting Point
-81 °F (NTP, 1992)
-63 °C
Vapor Pressure
53 mmHg at 72 °F ; 174 mmHg at 124 °F; 404 mmHg at 167 °F (NTP, 1992)
25.9 [mmHg]
物理化学的性質
- 融点
- -62 °C · -62 °C
- 沸点
- 92 · 92-94 °C(lit.)
- 比重(密度)
- 0.905 g/mL · 0.905 g/mL at 20 °C
- 蒸気密度
- 3.31 · 3.31 (vs air)
- 屈折率
- 20 · n20/D 1.441(lit.)
- FEMA
- 4106 · 4106 | 2,5-DIMETHYLFURAN
- 闪点
- 29 °F · 29 °F
- 貯蔵温度
- Flammables area
- 溶解性
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- 外見
- 液体
- 色
- 無色透明~琥珀色
- 比重
- 0.903 · 0.903
- 臭い (Odor)
- 10 %。ケミカルエーテルの肉のようなグレービーソースのローストビーフベーコン · プロピレングリコール中10.00%。ケミカルエーテルの肉のようなグレービーソースのローストビーフベーコン
- においのタイプ
- 肉の風味
- 水溶解度
- 水とわずかに混和する。エタノールおよび脂肪と混和します。
- JECFA Number
- 1488 · 1488
- BRN
- 106449 · 106449
- 安定性
- Light Sensitive, Volatile
- InChI
- 1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
- InChIKey
- GSNUFIFRDBKVIE-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C)o1
- LogP
- 2.24 · 2.24
- 表面張力
- 25.42 mN/m · 25.42mN/m at 293.15K
- CAS データベース
- 625 · 625-86-5(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Furan, 2,5-dimethyl-(625-86-5)
- EPAの化学物質情報
- 2 · 2,5-Dimethylfuran (625-86-5)
化学的性質
化学的特性clear colorless to amber liquid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 62.8% (91 of 145) of all reports.
Danger
H225 (37.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 145 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Furan, 2,5-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Furan, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Furan, 2,5-dimethyl- 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)
Furan, 2,5-dimethyl-: 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.)
Health Hazards
SYMPTOMS: Exposure to this compound may cause skin, eye and mucous membrane irritation. Other symptoms of exposure include conjunctivitis, corneal damage, nausea, vomiting, abdominal pain, headache, dizziness, cyanosis, dermatitis, collapse, respiratory distress, convulsions, blistering and ulceration of skin, gangrene, erythema, vertigo, lowered body temperature, chronic lung disease, kidney and liver damage, and coma.
Peroxide Forming Chemical
2,5-Dimethylfuran
B*: Compounds that form peroxides on concentration (distillation/evaporation)
Fábos et al.
Hazard Classes and Categories
Flam. Liq. 2 (37.2%)
Flammable agents - 3rd degree
安全と保護具
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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: When working with this chemical, wear a NIOSH-approved full face chemical cartridge respirator equipped with the appropriate organic vapor cartridges. If that is not available, a half face respirator similarly equipped plus airtight goggles can be substituted. However, please note that half face respirators provide a substantially lower level of protection than do full face respirators. (NTP, 1992)
毒性情報
安全データ
- F
- 8
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- LU0875000
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29321900
- risk_code
- 11-22-2017/11/22
- 消防法
- 危-4-1-II
- hazard_code
- F,Xn
- hazard_note
- Harmful/Flammable
- safety_code
- 16
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
用途と製造
Uses
A volatile constituent of tobacco smoke and roasted coffee aroma; Also a human metabolite of n-hexane; [CDC] Used as flavoring agent or adjuvant; [FDA]
Its blood concentration can be used as a biomarker for smoking. While it may be abbreviated DMF, it should not be confused with dimethylformamide.
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Furan, 2,5-dimethyl-: ACTIVE
応用分野
天然物の起源Reported found in beef, chicken, cocoa, coffee, egg, malt, rice, and rum.
使用2,5-Dimethylfuran is a major metabolite of hexane with singlet oxygen scavenging ability. It is used as biofuel, biomaker for smoking, pharmaceutical intermediate and in organic synthesis. It is also used to analyze samples for the derivatization of carbonyl-containing compounds to their oximes.
一般的な説明Clear yellow oily liquid. Aromatic caustic odor.
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