Methylcyclohexane

HCID 7962CAS 108-87-2

基本情報

標準SMILES
CC1CCCCC1
InChIKey
UAEPNZWRGJTJPN-UHFFFAOYSA-N
分子式
C7H14
平均分子量
98.19 g/mol
単同位体質量
98.10955045

概要

Methylcyclohexane appears as a clear colorless liquid with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air.

名称と識別子

優先名称
Methylcyclohexane
IUPAC
methylcyclohexane
現地名
メチルシクロヘキサン
英語名
Methylcyclohexane
分子式
C7H14
分子量
98.19

名称と別名

METHYLCYCLOHEXANE108-87-2HexahydrotolueneCyclohexylmethaneCyclohexane, methyl-Toluene hexahydrideSextone BHexahydroxytolueneToluene, hexahydro-MetylocykloheksanDTXSID0047749H5WXT3SV31
名称をさらに表示
メチルシクロヘキサンシクロヘキシルメタンヘキサヒドロトルエンメチルシクロヘキサン [高速液体クロマトグラフィー用]メチルシクロヘキサン [吸光分析用]メチルシクロヘキサン(脱水)メチルシクロヘキサン(脱水) ‐SUPER‐メチルLシクロヘキサン REAGENTPLUS,99%メチルLシクロヘキサン SPECTROPHOTOMETRIC GRADE,99%メチルシクロヘキサン, スペクトロゾール®メチルシクロヘキサン(脱水) -Super-Cyclohexane,methyl-sextonebMethylcyclohexmethylecyclohexaneMETHYLCYCLOHEXANE,OMNISOLVResidual Solvent Class 2 - MethylcyclohexaneheptanaphtheneThiolite HAT 1
NSC-9391DTXCID4027733CHEBI:165745RefChem:6030TOLUENE, HEXAHYDRO203-624-3methyl cyclohexanemethyl-cyclohexane

データベース識別子

CAS
108-87-2
PubChem CID
7962
DTXSID
DTXSID0047749
ChEBI
CHEBI:165745
UNII
H5WXT3SV31
EC Number
203-624-3
Nikkaji
J5.083K

物性

構造計算による物性

XLogP
3.6
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
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 ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesSchoenflies notation
LogPlog Kow = 3.61
OdorFaint, benzene-like odor.

物理化学的性質

融点
-126 °C · -126 °C (lit.)
沸点
101 °C · 101 °C (lit.)
比重(密度)
0.77 g/mL · 0.77 g/mL at 25 °C (lit.)
蒸気密度
3.4 · 3.4 (vs air)
蒸気圧
37 mm · 37 mm Hg ( 20 °C)
屈折率
20 · n20/D 1.422(lit.)

化学的性質

化学的特性Methylcyclohexane, an alkene, is a colorless liquid with a faint benzene-like odor. The odor threshold is 630 ppm (this is above the OEL).

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 5 件

Chemical: Cyclohexane, methyl-

Cyclohexane, methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexane, 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: 16-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/15991

Cyclohexane, methyl-: HSNO Approval: HSR001198 Approved with controls

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 · 3 件

Special Hazards of Combustion Products: Vapor may travel considerable distance to a source of ignition and flashback containing explosion may occur during fire conditions. Forms explosive mixtures in air. (USCG, 1999)

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Highly flammable. Vapour/air mixtures are explosive.

Fire PotentialDANGEROUS /FIRE HAZARD/ WHEN EXPOSED TO HEAT, FLAME, OR OXIDIZERS
Health Hazards · 2 件

Harmful if inhaled or swallowed. Vapor or mist is irritating to the eyes, mucous membrane and upper respiratory tract and skin. Narcotic effects and dermititis. (USCG, 1999)

CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.

Hazards SummarySlight histopathological changes in the kidney and liver seen in subchronically exposed experimental animals; TLV Basis is kidney damage; [ACGIH] A skin and eye irritant; Inhalation of high concentrations can cause CNS depression; [ICSC]

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Use powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest. Artificial respiration may be needed. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Rest. Refer for medical attention .

Accidental Release Measures · 2 件

· 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 · 3 件

Excerpt from NIOSH Pocket Guide for Methylcyclohexane:

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from strong oxidants.
Exposure Control and Personal Protection · 2 件

· Wear positive pressure self-contained breathing apparatus (SCBA).

200.0 [ppm]

毒性情報

Target OrgansEyes, skin, respiratory system, central nervous system
Ecotoxicity ValuesLC50 Golden shiner 72.0 mg/l/96 hr (emulsion) /Conditions of bioassay not specified/
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure Routes · 2 件

The substance can be absorbed into the body by inhalation of its vapour and by ingestion.

inhalation, ingestion, skin and/or eye contact

Signs and Symptoms · 5 件

Dizziness. Drowsiness.

Dry skin.

Redness.

Nausea. Further see Inhalation.

irritation eyes, skin, nose, throat; dizziness, drowsiness; In Animals: narcosis

Natural Pollution SourcesOccurs naturally in Russian and Galician petroleum ... .

法規制情報

Atmospheric Standards · 1 件

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Methylcyclohexane is produced, as an intermediate or a final product, by process units covered under this subpart.

安全データ

F
3-10
OEB
A
OEL
TWA: 400 ppm (1600 mg/m3)
wgk
2
IDLA
1,200 ppm [10% LEL]
tsca
TSCA listed

化学と産業

薬理情報

Metabolism/Metabolites · 3 件

METABOLITES IN RABBITS WERE CARBON DIOXIDE, ORTHO & PARA GLUCURONIDE CONJUGATES. /FROM TABLE/

Rat liver microsomes fortified with NADPH were shown to hydroxylate methylcyclohexane. Microsomes prepared from rats pretreated with phenobarbital hydroxylated methylcyclohexane at a 4 to 5 fold greater rate than controls; phenobarbital pretreatment also caused a 4 to 5 fold increase in the "type 1" substrate binding difference spectrum. The hydroxylation reaction of methylcyclohexane was not linear, which was probably due to competitive inhibition by the reaction products since there was strong competition by the alcoholic products for the substrate binding site on cytochrome p-450.

The metabolism of methylcyclohexane was studied in rats. Male Fischer 344 rats were given 0 or 0.8 g/kg methylcyclohexane by oral gavage every other day for 2 wk. Urine samples were collected during the first 48 hr of dosing. They were analyzed as is for metabolites or treated with glucuronidase and sulfatase first. The rats were killed 24 hr after the last dose, the kidneys were removed, sliced, and examined for histopathological changes. Methylcyclohexane metabolites identified in urine after hydrolysis with glucuronidase and sulfatase were 2(t)-hydroxy-4(c)-methylcyclohexanol 2(c)-hydroxy-4(t)-methylcyclohexanol, trans-3-methylcyclohexanol, 2(c)-hydroxy-4(c)-methylcyclohexanol, trans-4-methylcyclohexanol, and cyclohexylmethanol. 2(t)-hydroxy-4(c)-methylcyclohexanol was found in the largest amount. No metabolites were detected in urine samples not treated with glucuronidase and sulfatase. Only slight histopathological evidence of nephrotoxicity was seen in the kidney slices. It was concluded that methylcyclohexane is metabolized primarily to dihydroxy metabolites in rats. The low nephrotoxicity of methylcyclohexane may be due to the lack of side chain branching on the ring structure.

Absorption, Distribution and Excretion · 4 件

METHYLCYCLOHEXANE IS ABSORBED BY INHALATION. A SMALL FRACTION IS EXHALED, ANOTHER FRACTION EXCRETED IN URINE UNCHANGED ... MOST THAT GETS INTO BLOOD IS METABOLIZED AND EXCRETED IN URINE AS CONJUGATES OF GLUCURONIC ACID OR SULFURIC ACID.

... NEITHER UNCHANGED COMPD NOR ANY OF ITS METABOLITES /WERE FOUND/ IN URINE OF DOG. ... ONLY 4-5% OF THE ADMINISTERED DOSE OF METHYLCYCLOHEXANE IN RABBITS WAS EXCRETED AS GLUCURONIDE CONJUGATES.

TROUT & FLAGFISH CONCENTRATED METHYLCYCLOHEXANE 150 FOLD AFTER SEVEN DAY EXPOSURE TO CONCN OF 0.83-1.85 MG/L.

... Adult chinchilla doe rabbits /were administered/ an oral dose of 2.1-2.4 mmol/kg (14)C methylcyclohexane. A total of 65% of the dose was excreted in the urine, 15% was eliminated in the expired air (10% as unchanged methylcyclohexane and 5% as carbon dioxide), 0.5% was excreted in the feces, and 4-5% remained in the animals 60 hr after dosing. A total of 42% of this dose was excreted as glucuronides and 2% as sulfate conjugates. The glucuronide of trans-4-methylcyclohexanol was the major urinary metabolite found, and represented approximately 15% of the dose. Five additional methylcyclohexanols were found in the urine as their respective glucuronide conjugates, each representing 0.5-11.5% of dose. No 1-methylcyclohexanol was found; however, a small amount (1.9%) appeared to have aromatized to benzoic acid and was excreted as hippuric acid.

用途と製造

Uses · 2 件

Used in organic synthesis, as a solvent for cellulose ethers, and in jet fuel. [ACGIH]

Used commercially as a solvent for cellulose derivatives particularly with othersolvents, and as an organic intermediate in organic synthesis. It is one of the components found in jet fuel.

U.S. Production · 3 件

2023: 4,000,000 - <5,500,000 lb

(1972) PROBABLY GREATER THAN 4.54X10+5 G

(1975) PROBABLY GREATER THAN 4.5X10+5 G

Consumer UsesSolvent
Industry UsesFuel
Methods of Manufacturing · 3 件

CATALYTIC HYDROGENATION OF TOLUENE

PREPARED BY REACTION BETWEEN BENZENE & METHANE AT HIGH TEMPERATURES.

/Methylcyclohexane/ ... occurs in certain crude petroleum oils ... separated by distillation. ... Also prepared ... by acidic hydrocracking of polycyclic aromatics.

Formulations/PreparationsGRADES: TECHNICAL (95%), 99%, & RESEARCH.
応用分野 · 7 件

解説メチルシクロヘキサンとは、無色あるいはほとんど無色の澄明な液体で、特異臭を有する有機化合物です。 消防法で「危険物第四類 第一石油類 危険等級Ⅱ」に指定されており、労働安全衛生法では「名称等を表示すべき危険物及び有害物」「名称等を通知すべき危険物及び有害物No. 576」「危険物・引火性の物」、危険物船舶運送及び貯蔵規則で「引火性液体類」といった指定がされています。航空法や海洋汚染防止法にも指定されています。

用途溶剤、有機合成、医薬原料、染料中間体原料

用途低毒性溶剤?非光化学反応性溶剤

使用Methylcyclohexane is an environmentally friendly coating, mainly used as solvent for ink, rubber, paint, varnish, oil and grease extraction solvent, chromatographic analysis standard substance, also can be used in organic synthesis and analytical reagents.

使用Methylcyclohexane is used as a solvent and reagent in organic synthesis and polymer chemistry. It is a component of jet fuel and also used as correction fluid in certain consumer products. It acts as a starting material for toluene synthesis

一般的な説明A clear colorless liquid with a petroleum-like odor. Flash point 25°F. Less dense than water and insoluble in water. Vapors heavier than air.

使用用途メチルシクロヘキサンは、重油から得られる留分の一種です。主に溶剤として使用されています。メチルシクロヘキサンは、医薬品や農薬製造用の溶媒のほか、修正液やジェット燃料として使用可能です。 自動車業界では、メチルシクロヘキサンは水素を使った燃料電池車 (FCV) における選択肢として期待され、実際に最近一躍有名になってきた物質です。 すなわち、水素を輸送・保管するために一旦メチルシクロヘキサンに変換することで、その体積を500分の1に圧縮した液体として保管できます。そのため、FCVにメチルシクロヘキサンが大きな役割を果たす可能性があります。実際に地球温暖化対策として、電気自動車 (EV) への移行が急速に高まっています。

調製方法 · 3 件

Methylcyclohexane is separated by distillation from crude petroleum oils, and also produced by hydrogenation of toluene, reaction of benzene with methane, or acidic hydrocracking of polycyclic aromatics.

合成方法ベンゼンの水素化の副反応により生成する

純化方法Passage through a column of activated silica gel gives material transparent down to 220nm. It can also be purified by passage through a column of activated basic alumina, or by azeotropic distillation with MeOH, followed by washing out the MeOH with H2O, drying and distilling. Methylcyclohexane can be dried with CaSO4, CaH2 or sodium. It has also been purified by shaking with a mixture of conc H2SO4 and HNO3 in the cold, washing with H2O, drying with CaSO4 and fractionally distilling it from potassium. Percolation through a Celite column impregnated with 2,4-dinitrophenylhydrazine (DNPH), phosphoric acid and H2O (prepared by grinding 0.5g DNPH with 6mL 85% H3PO4, then mixing with 4mL of distilled H2O and 10g of Celite) removes carbonyl-containing impurities. [Cowan et al. J Chem Soc 1865 1939, Beilstein 5 III 65, 5 IV 94.]

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関連反応

115 件

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