2,5-ジメチルフラン

2,5-Dimethylfuran

HCID 12266CAS 625-86-5

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

2,5-DIMETHYLFURAN625-86-5Furan, 2,5-dimethyl-2,5-Dimethylfurane2,5-dimethyl-furanDTXSID7022093DR5HL9OJ7YNSC-6220DTXCID102093FEMA NO. 4106CHEBI:89052RefChem:444578
名称をさらに表示
2,5-ジメチルフラン2,5‐ジメチルフラン2,5-ジメチルフラン, IN METHANOL (100ΜG/ML)DIMETHYL FURANFEMA 41062,5diMethylturan2,5-dimethyl-fura2,5- twoMethyl furan2,5-Dimethylfuran >2,5-Dimethylfuran,98%
210-914-32,5-Dimethyl furanNSC 6220MFCD000032502,5-Dimethyl furaneCCRIS 3158EINECS 210-914-3UNII-DR5HL9OJ7Y

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

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Ethers, Other

Flammable agents - 3rd degree

SpringerMaterials PropertiesChemical diffusion
LogP · 2 件

2.24

2.24

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 件

0.8883 at 68 °F (NTP, 1992) - Less dense than water; will float

0.892-0.898

Flavoring AgentsEU Flavoring substances

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

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 · 5 件

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 · 5 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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.)

DOT LabelFlammable Liquid
Fire HazardsThis chemical is flammable. (NTP, 1992)
Health Hazards · 1 件

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.

Hazards SummaryNot mutagenic in vitro; [ToxPlanet: CDC] May cause irritation; Harmful by ingestion; [Alfa Aesar MSDS] See Furan.
Reactive GroupEthers

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

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 · 1 件

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.

Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE) · 1 件

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

Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity Summary2,5-Dimethylfuran plays a role in the mechanism for the neurotoxicity of hexane in humans. Together with hexane-2,5-dione and 4,5-dihydroxy-2-hexanone, it is one of the main metabolites of hexane. (Wikipedia)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Toxicity DataLCLo (rat) = 500 ppm/4hr

安全データ

F
8
wgk
3
tsca
TSCA listed
rtecs
LU0875000
ridadr
UN 1993 3/PG 2
hs_code
29321900

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Uses · 2 件

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.

U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Furan, 2,5-dimethyl-: ACTIVE

応用分野 · 3 件

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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関連反応

14 件

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