기본 정보
- 표준 SMILES
CC1CCCCC1- InChIKey
UAEPNZWRGJTJPN-UHFFFAOYSA-N- 분자식
- C7H14
- 평균 분자량
- 98.19 g/mol
- 단동위원소 질량
- 98.10955045
개요
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.
이름 및 식별자
- 우선 이름
- Methylcyclohexane
- IUPAC
- methylcyclohexane
- 현지명
- 메틸사이클로헥산
- 영어명
- Methylcyclohexane
- 분자식
- C7H14
- 분자량
- 98.19
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
108-87-2- PubChem CID
- 7962
- DTXSID
DTXSID0047749- ChEBI
CHEBI:165745- UNII
- H5WXT3SV31
- EC Number
- 203-624-3
- Nikkaji
- J5.083K
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 42
실험 및 물리화학적 성질
Density
0.77 (USCG, 1999) - Less dense than water; will float
0.7694 @ 20 °C/4 °C
Relative density (water = 1): 0.8
0.77
0.77 @ 20°C
0.77
Color/Form
COLORLESS LIQUID
Colorless liquid.
Solubility
Insoluble (NIOSH, 2024)
SOL IN ALCOHOL, ETHER, ACETONE, BENZENE
MISCIBLE WITH PETROLEUM ETHER, CARBON TETRACHLORIDE
14.0 mg/l at 20 °C /water/
water solubility = 14.0 mg/l @ 25 °C
Solubility in water: none
Flash Point
25 °F (USCG, 1999)
-4 °C
25 °F (-4 °C)(Closed cup)
-6 °C o.c.
25 °F
25 °F
Boiling Point
213.8 °F at 760 mmHg (USCG, 1999)
100.9 °C @ 760 MM HG
101 °C
214 °F
100.3 °C @760 [mm Hg]
214 °F
Melting Point
-194.8 °F (USCG, 1999)
-126.6 °C
-126.7 °C
-196 °F
-126.4 °C
-196 °F
물리화학적 성질
- 녹는점
- -126 °C · -126 °C (lit.)
- 끓는 점
- 101 °C · 101 °C (lit.)
- 밀도
- 0.77 g/mL · 0.77 g/mL at 25 °C (lit.)
- 증기 밀도
- 3.4 · 3.4 (vs air)
- 증기압
- 37 mm · 37 mm Hg ( 20 °C)
- 굴절률
- 20 · n20/D 1.422(lit.)
- 인화점
- 25 °F · 25 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 아세톤, 벤젠, 에테르, 사염화탄소, 에탄올과 혼합 가능하며 물에 불용성입니다.
- 물리적 상태
- 액체
- 색상
- 무색의
- 냄새
- Faint, petroleum-like
- Odor Threshold
- 0.15 ppm · 0.15ppm
- 폭발한계
- 1.1 · 1.1-6.7%(V)
- 수용성
- 0.1 g/L · 0.1g/L(20℃)
- 비열
- 1.88 J/ · Cp(liquid): 1.88 J/(g·K), at 25℃
- Merck
- 14 · 14,6047
- BRN
- 505972 · 505972
- Henry's Law Constant
- 0.0678 at · 0.0678 at 25.0 °C (Ramachandran et al., 1996)
- Dielectric constant
- 2.1 · 2.1(25℃)
- 안정성
- 안정적인. 가연성이 매우 높습니다. 강한 산화제와 호환되지 않습니다.
- 주요 응용
- 환경
- InChI
- 1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
- InChIKey
- UAEPNZWRGJTJPN-UHFFFAOYSA-N
- SMILES
- CC1CCCCC1
- LogP
- 3.88 · 3.88
- NIST
- Cyclohexane, methyl-(108-87-2)
- EPA
- Methylcyclohexane (108-87-2)
화학적 성질
Methylcyclohexane, an alkene, is a colorless liquid with a faint benzene-like odor. The odor threshold is 630 ppm (this is above the OEL).
안전 및 규제
GHS 분류
GHS Classification
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)
유해성 정보
Regulatory Information
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.)
Fire Hazards
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.
Health Hazards
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.
DOT ID and Guide
2296 128
2296 128
OSHA Standards
Permissible Exposure Limit: Table Z-1 8-hr Time Weighted Avg: 500 ppm (1200 mg/cu m).
Vacated 1989 OSHA PEL TWA 400 ppm (1600 mg/cu m) is still enforced in some states.
안전 및 보호
Fire Fighting
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
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
· 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
Excerpt from NIOSH Pocket Guide for Methylcyclohexane:
General First Aid:
(General first aid procedures)
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
200.0 [ppm]
Fire Fighting Procedures
FOAM, CARBON DIOXIDE, DRY CHEMICAL
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide.
Cleanup Methods
Absorb on paper. Evaporate on a glass or iron dish in hood. Burn the paper.
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without undue personal hazard. Use water spray to knock-down vapors.
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in dry sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer.
독성 정보
Exposure Routes
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
Dizziness. Drowsiness.
Dry skin.
Redness.
Nausea. Further see Inhalation.
irritation eyes, skin, nose, throat; dizziness, drowsiness; In Animals: narcosis
Human Toxicity Excerpts
VAPOR CAUSES BRIEF CENTRAL NERVOUS DEPRESSION LIKE CYCLOHEXANE. ... NO SYSTEMIC POISONINGS REPORTED ... .
Nervous system disturbances - /CNS depression/.
Lightheadedness, drowsiness; ... .
No toxic effects from industrial exposure nor any case of intoxication in humans by methylcyclohexane has been reported.
... IRRITANT & DEFATTING ACTION ON THE SKIN. /CYCLOPARAFFINS/
Non-Human Toxicity Excerpts
INHALATION ... OF 7500 TO 10,000 PPM FOR TWO HOURS CAUSED PROSTRATION IN WHITE MICE, AND 10,000 TO 12,500 PPM WAS FATAL. ... ACUTE TOXICITY OF METHYLCYCLOHEXANE WAS GREATER THAN THAT OF HEPTANE, BUT LESS THAN THAT OF OCTANE. ... 1200 PPM /WAS REPORTED/ TO BE INNOCUOUS FOR RABBITS. PROLONGED EXPOSURE AT 370 PPM APPEARED TO BE HARMLESS TO MONKEYS.
NO EFFECTS RESULTED FROM REPEATED EXPOSURES OF RABBITS AT 1160 PPM FOR 10 WEEKS, AND ONLY SLIGHT KIDNEY AND LIVER INJURY WAS OBSERVED AT 3330 PPM.
ORAL DOSE IN RABBITS CAUSED MILD LETHARGY, SEVERE DIARRHEA AND CIRCULATORY COLLAPSE. VASCULAR & DEGENERATIVE LESIONS ARE SEEN IN KIDNEY & LIVER.
RABBITS EXPOSED TO 15,000 PPM ... DIED IN 70 MIN. EFFECTS OBSERVED PRECEDING DEATH WERE: CONJUNCTIVAL CONGESTION, SALIVATION, LABORED BREATHING ... ./SRP: CNS DEPRESSION/ CONVULSIONS.
For more Non-Human Toxicity Excerpts (Complete) data for METHYLCYCLOHEXANE (15 total), please visit the HSDB record page.
Probable Routes of Human Exposure
Inhalation, ingestion, eye and skin contact.
No toxic effects from industrial exposure nor any case of intoxication in humans by methylcyclohexane has been reported.
The air in 7 shoe (4 shoe and 3 shoe upper) factories was measured for the concentration of solvents including methylcyclohexane at different work places throughout the plant. Methylcyclohexane was found in the air in both places. The threshold limit value was exceeded in the gluing work places of factories without ventilation systems and in all shoe upper factories.
규제 정보
Atmospheric Standards
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.
안전 데이터
- OEB
- A
- OEL
- TWA: 400 ppm (1600 mg/m3)
- wgk
- 2
- IDLA
- 1,200 ppm [10% LEL]
- tsca
- TSCA listed
- rtecs
- GV6125000
- ridadr
- UN 2296
- 독성
- Acute oral LD50 for mice 2,250 mg/kg (quoted, RTECS, 1985).
- HS 번호
- 2902 19 00
- risk_code
- 11-38-51/53-65-67
- hazard_code
- F,Xn,N
- safety_code
- 9-16-33-61-62
- 포장분류
- II
- 위험 등급
- 3
- 기존화학 물질
- KE-23691
- F 고인화성물질
- 3-10
- 자연 발화 온도
- 545 °F
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 3 - Flammable liquids
- 유해 물질 데이터
- 108-87-2(Hazardous Substances Data)
화학 및 산업
약리 정보
Metabolism/Metabolites
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
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.
용도 및 제조
Uses
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
2023: 4,000,000 - <5,500,000 lb
(1972) PROBABLY GREATER THAN 4.54X10+5 G
(1975) PROBABLY GREATER THAN 4.5X10+5 G
Methods of Manufacturing
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.
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Cyclohexane, methyl-: ACTIVE
응용 분야
용도Methylcyclohexane 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.
용도Methylcyclohexane 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
일반 설명A clear colorless liquid with a petroleum-like odor. Flash point 25°F. Less dense than water and insoluble in water. Vapors heavier than air.
제조 방법
생산 방법Methylcyclohexane 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.
상·하류 제품 정보
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하류 제품
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