Cyclohexylamine

HCID 7965CAS 108-91-8

基本情報

標準SMILES
NC1CCCCC1
InChIKey
PAFZNILMFXTMIY-UHFFFAOYSA-N
分子式
C6H13N
平均分子量
99.17 g/mol
単同位体質量
99.10479942

概要

Cyclohexylamine appears as a clear colorless to yellow liquid with an odor of ammonia. Flash point 90 °F. Irritates the eyes and respiratory system. Skin contact may cause burns. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.

名称と識別子

優先名称
Cyclohexylamine
IUPAC
cyclohexanamine
現地名
シクロヘキシルアミン
英語名
Cyclohexylamine
分子式
C6H13N
分子量
99.17

名称と別名

CYCLOHEXYLAMINECyclohexanamine108-91-8AminocyclohexaneHexahydroanilineHexahydrobenzenamineAminohexahydrobenzene1-Cyclohexylamine1-AminocyclohexaneAniline, hexahydro-Benzenamine, hexahydro-DTXSID1023996
名称をさらに表示
シクロヘキシルアミンシクロヘキサン-1-アミンヘキサヒドロアニリンアミノシクロヘキサンシクロヘキサンアミン1-シクロヘキサンアミンシクロヘキサン-1-イルアミンCHACyclohexylamincyclohexaneamineCHA-60cha[qr]AURORA KA-7609
I6GH4W7AEGDTXCID203996CHEBI:15773RefChem:5719203-629-0Cyclohexyl aminecyclohexyl-amine1-AMINO-CYCLOHEXANE

データベース識別子

CAS
108-91-8
PubChem CID
7965
DTXSID
DTXSID1023996
ChEMBL
CHEMBL1794762
ChEBI
CHEBI:15773
UNII
I6GH4W7AEG
EC Number
203-629-0
Nikkaji
J2.870C

物性

構造計算による物性

XLogP
1.5
極性表面積
26 Ų
水素結合供与体数
1
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

Nitrogen Compounds -> Amines, Cyclic

Corrosives

DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsAnticorrosive; Buffering
pHSTRONG BASE
SpringerMaterials PropertiesBoiling point
PesticidesPesticide -> EPA IRIS

物理化学的性質

融点
-17 °C · -17 °C
沸点
134 °C · 134 °C(lit.)
比重(密度)
0.867 g/mL · 0.867 g/mL at 25 °C(lit.)
蒸気密度
3.42 · 3.42 (vs air)
蒸気圧
10 mm · 10 mm Hg ( 22 °C)
屈折率
20 · n20/D 1.459(lit.)
化学的性質 · 1 件

化学的特性Cyclohexylamine is a colorless to yellow liquid (amines, primary aromatic). It has an unpleasant fishy odor. Flammable. It is infinitely miscible with water and conventional organic solvents. With water it forms an azeotrope that contains 44.2 % cyclohexylamine and boils at 96.4℃. Cyclohexylamine can be volatilized with water vapor. It can absorb carbon dioxide in the air and form a white crystalline carbonate. Aqueous solution is alkaline. 0.01% concentration of aqueous solution pH = 10.5. Its vapor and air to form an explosive mixture.

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H226: Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Danger

H226 (90.4%): Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P260, P262, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P361+P364, P362+P364, P363, P370+P378, 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: Cyclohexanamine

Cyclohexanamine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanamine 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: 24-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13348

Cyclohexanamine: HSNO Approval: HSR001532 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.)

Other Safety InformationIMAP assessments - Cyclohexanamine: Human health tier II assessment
DOT LabelCorrosive Flammable Liquid
Fire Hazards · 3 件

When heated to decomposition, it emits highly toxic fumes. Vapor may travel a considerable distance to source of ignition and flash back. Toxic oxides of nitrogen are produced during combustion. Nitric acid; reacts vigorously with oxiding materials. Stable, avoid physical damage, storage with oxidizing material. (EPA, 1998)

· Flammable/combustible material.

Flammable. Above 28 °C explosive vapour/air mixtures may be formed.

Fire Potential · 2 件

FLAMMABLE LIQUID...

Dangerous fire hazard when exposed to heat, flame, or oxidizers.

Health Hazards · 2 件

This is classified as very toxic -- probable oral lethal dose is 50-500 mg/kg or between 1 teaspoon and 1 ounce for a 70 kg (150 lb.) person. It is considered a nerve poison. This is a weak methemoglobin-forming substance. (EPA, 1998)

· May cause toxic effects if inhaled or ingested.

安全と保護具

Fire Fighting · 2 件

Wear self-contained (positive pressure if available) breathing apparatus and full protective clothing. Use dry chemical, alcohol foam or carbon dioxide; water may be ineffective. Move container from fire area if you can do it without risk. Stay away from ends of tanks. Cool containers that are exposed to flames with water from the side until well after fire is out. Withdraw immediately in case of rising sound from venting safety device or any discoloration of tank due to fire. Keep unnecessary people away; isolate hazard area and deny entry. Isolate for one-half mile in all directions if tank car or truck is involved in fire. Stay upwind; keep out of low areas. (EPA, 1998)

Use water in large amounts, powder, alcohol-resistant foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest. Half-upright position. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .

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

Rinse mouth. Do NOT induce vomiting. Refer for medical attention . Give one or two glasses of water to drink.

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

Warning: Cyclohexylamine is an alkaline-corrosive agent. Contact with eyes may result in severe damage to the cornea, conjunctiva, and blood vessels. Caution is advised.

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from acids, oxidants, aluminium, copper, zinc and food and feedstuffs. Well closed.
Firefighting HazardsVAPORS ARE HEAVIER THAN AIR AND MAY TRAVEL TO A SOURCE OF IGNITION & FLASH BACK.

毒性情報

Target Organs · 2 件

Reproductive

Eyes, skin, respiratory system, central nervous system

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 150(SRC), determined from a measured log Kow of 1.49(2) and a regression-derived equation(3), indicates that cyclohexylamine as the free base is expected to have high mobility in soil(SRC). A pKa value of 10.6(4) indicates that the protonated form of cyclohexylamine will be the dominant species in moist soil surfaces and cations generally adsorb more strongly to soils than their neutral counterparts. Volatilization of cyclohexylamine from moist soil surfaces is not an important fate process since the cation will not volatilize. The potential for volatilization of cyclohexylamine from dry soil surfaces may exist(SRC) based upon a vapor pressure of 10.1 mm Hg(5). Biodegradation is expected to occur in soils based on standard biodegradability tests conducted with activated sludge and sewage inocula(6-8).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 150(SRC), determined from a measured log Kow of 1.49(2) and a regression-derived equation(3), indicates that cyclohexylamine as the free base is not expected to adsorb to suspended solids and sediment(SRC). A pKa value of 10.6(4) indicates that the protonated form of cyclohexylamine will be the predominant species in water and cations generally adsorb more strongly than their neutral counterparts. Volatilization from water surfaces is not an important fate process(SRC) since the protonated form will not volatilize. According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow of 1.49(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low. Biodegradation is expected to occur in aquatic environments based on standard biodegradability tests conducted with activated sludge and sewage inocula(7-9).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), cyclohexylamine, which has a vapor pressure of 10.1 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase cyclohexylamine is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 7 hours(SRC), calculated from its rate constant of 5.5X10-11 cu cm/molecule-sec at 25 °C(SRC) determined using a structure estimation method(3).

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Exposure Routes · 2 件

The substance can be absorbed into the body by inhalation, through the skin and by ingestion.

inhalation, skin absorption, ingestion, skin and/or eye contact

Signs and Symptoms · 5 件

Burning sensation. Cough. Laboured breathing. Nausea. Vomiting.

Redness. Pain. Skin burns.

Redness. Pain. Severe deep burns.

Dizziness. Abdominal cramps. Burning sensation. Vomiting. Abdominal pain. Shock or collapse. Nausea.

irritation eyes, skin, mucous membrane, respiratory system; eye, skin burns; skin sensitization; cough, pulmonary edema; drowsiness, dizziness; diarrhea, nausea, vomiting

Effluent Concentrations · 1 件

Cyclohexylamine was detected, not quantified, in the leachate of 2 low-level radioactive disposal facilities located in Maxey Flats, Kentucky and West Valley, New York(1). Effluent from a tire manufacturing plant contained cyclohexylamine at approximately 0.01 ppm(2).

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. Cyclohexylamine is produced, as an intermediate or a final product, by process units covered under this subpart.

CERCLA Reportable Quantities · 1 件

Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Cyclohexylamine is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 10,000 lbs.

DHS Chemicals of Interest (COI) · 4 件

Cyclohexylamine

1

15000

Toxic chemical that can be released at a facility.

State Drinking Water Guidelines(FL) FLORIDA 5,000 ug/l

安全データ

F
10-34
OEB
A
OEL
TWA: 10 ppm (40 mg/m3)
wgk
1
tsca
TSCA listed
rtecs
GX0700000

化学と産業

薬理情報

Biological Half-Life · 1 件

Cyclohexylamine showed dose dependent kinetics after administration of single oral doses of 35, 200 or 500 mg/kg in mice, with a reduction in plasma clearance from 61 to 53 ml/min/kg, an increase in apparent half-life from 1.4 to 3.5 hr, and an increased area under the testicular concentration vs time curve. During chronic dietary administration the concentrations of cyclohexylamine in the plasma and testes showed little diurna variation. The steady state plasma clearance was 65 ml/min/kg. The concentrations of cyclohexylamine in the plasma and testes of the mice showed a linear relationship to dietary intake, even at the highest intake, about 900 mg/kg/day.

Metabolism/Metabolites · 5 件

ALLEGED CARCINOGENICITY OF.../SODIUM CYCLAMATE/ WHEN CHRONICALLY FED (IN ADMIXTURE WITH SACCHARIN) AT HIGH DOSE LEVELS TO RATS COULD BE CAUSED BY N-HYDROXYCYCLOHEXYLAMINE THAT HAS BEEN REPORTED TO BE PRODUCED IN SMALL QUANTITIES IN RABBITS DOSED WITH CYCLOHEXYLAMINE, WHICH IS METABOLITE FORMED FROM.../SODIUM CYCLAMATE/.

FEEDING 0.2 G/KG TO RABBITS GAVE UNCHANGED CYCLOHEXYLAMINE AND N-HYDROXYCYCLOHEXYLAMINE IN URINE. ISOTOPE DILUTION ASSAYS AFTER (14)C-LABELED COMPD GAVE 45% UNCONJUGATED CYCLOHEXYLAMINE, 0.2% UNCONJUGATED N-HYDROXYCYCLOHEXYLAMINE, 2.5% CYCLOHEXANONE OXIME.

...AN 8-YEAR FEEDING STUDY WITH CYCLAMATE (200 MG/KG, 6 DAYS/WEEK) IN RHESUS MONKEYS PRODUCED NO ABNORMAL MORPHOLOGY OF THE LIVER, KIDNEYS, BLADDER, AND TESTES. MOST OF THE CYCLAMATE WAS EXCRETED UNCHANGED IN THE URINE, BUT CYCLOHEXYLAMINE WAS TRANSFORMED IN TURN INTO CYCLOHEXANONE AND CYCLOHEXANOL TO THE EXTENT OF 1-2% OF THE DOSE. /CYCLAMATE/

CYCLOHEXYLAMINE WAS DEAMINATED TO CYCLOHEXANONE BY RABBIT LIVER MICROSOMES IN THE PRESENCE OF NADPH & MOLECULAR OXYGEN. CYCLOHEXANONE OXIME WAS ALSO IDENTIFIED FROM THE INCUBATION MIXTURE.

For more Metabolism/Metabolites (Complete) data for CYCLOHEXYLAMINE (13 total), please visit the HSDB record page.

Absorption, Distribution and Excretion · 5 件

IV INFUSION OF (14)C-SODIUM CYCLAMATE & (14)C-CYCLOHEXYLAMINE INTO PREGNANT RHESUS MONKEYS SHOWED THAT WHILE TRANSPLACENTAL TRANSFER OF (14)C-SODIUM CYCLAMATE WAS LIMITED, THE AMINE READILY CROSSED THE PLACENTA SINCE FETAL & MATERNAL BLOOD LEVELS OF (14)C WERE SIMILAR.

WHEN RABBITS FED (14)C-LABELED COMPOUND, 68% OF RADIOACTIVITY WAS RECOVERED FROM URINE IN 60 HR, ONLY 0.5% ELIMINATED IN BREATH.

Cyclohexylamine showed dose dependent kinetics after administration of single oral doses of 35, 200, or 500 mg/kg in rats, with a reduction in plasma clearance from 37 to 24 ml/min/kg, an increase in apparent half-life from 11.8 to 12 hr, and an increased area under the testicular concentration vs time curve. Saturation of cyclohexylamine uptake by rat renal cortical slices in vitro and of renal tubular secretion in vivo occurred at concentrations and doses comparable to the oral dose studies. Cyclohexylamine clearance from a 10 mg/kg infusion was 2.58 + or - 1.13 ml/min and from a 200 mg/kg infusion, 2.49 + or - 1.65 ml/min. The cyclohexylamine to inulin clearance ratios were 2 at a dose of 10 mg/kg and 1.23 at a dose of 200 mg/kg. During chronic dietary administration the concentrations of cyclohexylamine in the plasma and testes showed a pronounced diurnal variation in rats, reaching a peak concentration at the end of the dark cycle at 6 AM (6.3 + or - 1.5 ug/ml in plasma an 45.7 + or - 3.4 ug/g in testes). The lowest concentrations of cyclohexylamine were at 9 PM (1.5 + of - 0.5 ug/ml in plasma and 10.9 + or - 3.6 ug/g in testes). The steady state plasma clearance was 33 ml/min/kg. The concentrations of cyclohexylamine in the plasma and testes of rats showed a nonlinear relationship to dietary intake. Elevated concentrations were found at intake greater than 200 mg/kg/day.

Generally, cyclohexylamine, is readily absorbed & rapidly excreted from the body. After admin to rats, cyclohexylamine appears in body tissues with the highest concn in the lungs, spleen, liver, adrenals, heart, GI tract & kidneys.

For more Absorption, Distribution and Excretion (Complete) data for CYCLOHEXYLAMINE (8 total), please visit the HSDB record page.

Cellular LocationsCytoplasm

用途と製造

Uses · 3 件

Used to inhibit corrosion in boiler feed water and to manufacture insecticides, plasticizers, dry-cleaning soaps, rubber chemicals, dye stuffs, and gas absorbents. [ACGIH]

In org synthesis; mfr insecticides, plasticizers, emulsifying agents, dry-cleaning soaps, acid gas absorbents

Boiler water treatment, rubber accelerator, intermediate in organic synthesis

ImpuritiesAVAILABLE COMMERCIALLY IN THE US...WITH PURITY, 98% MINIMUM; AND 0.5% MAXIMUM BY WEIGHT MOISTURE CONTENT.
U.S. ExportsCHEMICAL PROFILE: About 3 million pounds
U.S. Imports · 3 件

(1978) 2.54X10+8 G

(1982) 7.40X10+8 G

CHEMICAL PROFILE: About 500,00 pounds

U.S. Production · 6 件

2023: 10,000,000 - <25,000,000 lb

(1978) PROBABLY GREATER THAN 6.81X10+6 G

(1982) PROBABLY GREATER THAN 4.54X10+6 G

CHEMICAL PROFILE: Cyclohexylamine. Demand: 1986: 9.2 million lb; 1987: 9.4 million lb; 991 /projected/: 10.4 million lb.

CHEMICAL PROFILE: Cyclohexylamine. Demand: 1989: 13 million lb; 1990 /projected/: 13.4 million lb; 1994 /projected/: 14.5 million lb. (Includes exports of 3.5 million lb, but not imports which amounted to about 2 million lb last year.)

For more U.S. Production (Complete) data for CYCLOHEXYLAMINE (6 total), please visit the HSDB record page.

Consumption Patterns · 4 件

CORROSION INHIBITOR IN BOILER WATER TREATMENT, 60%; CHEM INT FOR RUBBER-PROCESSING CHEMS, 25%; OTHER USES (EG, CORROSION INHIBITOR IN OIL FIELD APPLICATIONS), 15% (1982)

CHEMICAL PROFILE: Cyclohexylamine. Boiler water treatment, 70%; rubber chemicals, 17%; chain terminator, 6%; miscellaneous, including oilfield corrosion inhibitors, photographic chemicals, catalysts, intermediates and metal extraction, 7%.

CHEMICAL PROFILE: Cyclohexylamine. Boiler water treatment, 60%; rubber chemicals, 12%; nylon chain terminator, 10%; agricultural chemicals, 10%; miscellaneous (including oilfield corrosion inhibitors, photographic chemicals, catalysts, intermediates, metal extraction and exports), 8%.

Boiler water treatment, 55 percent; rubber chemicals, 30 percent; miscellaneous, 15 percent.

応用分野 · 6 件

解説cyclohexanamine.C6H13N(99.18).シクロヘキシルアミン は,アニリンの高温·高圧還元でつくる.アミン臭のある無色の液体.融点-17.7 ℃,沸点134.5 ℃.d204 0.867.n20D 1.459.水,有機溶媒に可溶.引火点32.2 ℃(開放).強塩基性.殺虫剤,腐食防止剤,そのほかの化学合成原料として広く用いられる.工業的には有機溶媒,染料の原料として使われる。皮膚から吸収され,毒性を示す。LD50 710 mg/kg(ラット,経口).森北出版「化学辞典(第2版)

用途有機合成原料、合成甘味剤原料

用途ゴム用薬品,清缶剤、染料,顔料,染色助剤、殺虫剤、不凍液、防錆剤

使用Cyclohexylamine is used in the manufacture of a number of products, including plasticizers, drycleaning soaps, insecticides, and emulsifying agents. It is also used as a corrosion inhibitor and in organic synthesis.

一般的な説明Cyclohexylamine appears as a clear colorless to yellow liquid with an odor of ammonia. Flash point 90 °F. Irritates the eyes and respiratory system. Skin contact may cause burns. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.

使用用途シクロヘキシルアミンの主な使用用途は、清缶剤、防錆材、顔料や染料、ゴム用薬品、染色助剤、殺虫剤、不凍液などです。特に印刷インキ工業では、フラッシング助剤として用いられます。 また、シクロヘキシルアミンは有機合成化学的に有用な物質であるため、医薬品などの各種化合物の中間原料としての用途もあります。シクロヘキシルアミンを原料として合成される主な物質には、スルフェンアミド系加硫促進剤、除草剤であるヘキサジノン、 (油よりも粘度の高い半固体状の) 、人工甘味料であるチクロなどがあります。 医薬品では、粘液溶解薬・鎮痛剤・気管支拡張薬などの薬品の原料として用いられる場合が多いです。

調製方法 · 2 件

Cyclohexylamine is produced by the reaction of ammonia and cyclohexanol at elevated temperature and pressure in the presence of a silica-alumina catalyst (SRI 1985). It is also prepared by a similar process of catalytic hydrogenation of aniline at elevated temperature and pressure. Fractionation of the product of this reaction yields CHA, aniline, and a high-boiling residue containing n-phenylcyclohexylamine and dicyclohexylamine (Carswell and Morrill 1937). In 1982, U.S. production was 4.54 metric tons and 739.3 metric tons were imported into the U.S. (SRI 1985).

純化方法Dry the amine with CaCl2 or LiAlH4, then distil it from BaO, KOH or Na, under N2. Also purify it by conversion to the hydrochloride (which is crystallised several times from water), then liberation of the amine with alkali and fractional distillation under N2. The hydrochloride has m 205-207o (dioxane/EtOH). [Lycan et al. Org Synth Coll Vol II 319 1943, Beilstein 12 III 10, 12 IV 8.]

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補足説明

定義ChEBI: Cyclohexylamine is a primary aliphatic amine consisting of cyclohexane carrying an amino substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of a cyclohexylammonium.

関連反応

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