기본 정보
- 표준 SMILES
CC(C)c1ccccc1C(C)C- InChIKey
OKIRBHVFJGXOIS-UHFFFAOYSA-N- 분자식
- C12H18
- 평균 분자량
- 162.27 g/mol
- 단동위원소 질량
- 162.14085057
이름 및 식별자
- 우선 이름
- Bis(1-methylethyl)benzene
- IUPAC
- 1,2-di(propan-2-yl)benzene
- 현지명
- 디이소프로필벤젠
- 영어명
- DIISOPROPYLBENZENE
- 분자식
- C12H18
- 분자량
- 162.27
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
25321-09-9、577-55-9- PubChem CID
- 11345
- DTXSID
DTXSID30860336- ChEMBL
CHEMBL3188905- UNII
- 6E5460R9HG
- EC Number
- 209-412-7、246-835-6
- Nikkaji
- J54.882K
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 108
실험 및 물리화학적 성질
Density
0.9 (water=1)
0.8701 at 20 °C/4 °C
0.9 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1
0.9 No Temp
Solubility
Sol in all proportions of alcohol, ether, acetone and benzene.
Solubility in water at 25 °C: poor
Flash Point
77 °C
170 °F (Open cup)
77 °C o.c.
Boiling Point
205 °C
204 °C at 760 mm Hg
Boiling point: 115.4 °C @ 50 mm Hg
203-205 °C
205 °C @760 [mm Hg]
Vapor Density
5.6 (Air= 1)
Relative vapor density (air = 1): 5.6
Physical Description
Liquid
Colorless liquid; [ICSC] Clear amber liquid; [CAMEO]
Colorless liquid; [HSDB]
COLOURLESS LIQUID WITH PUNGENT ODOUR.
Kovats Retention Index
1153.05;1150;1152;1157;1162;1152.4;1157.2;1162.2;1153;1157;1151
1156;1161;1118.1;1120.3;1118.1;1120.3;1127;1150;1127
1378;1386;1387;1396;1405;1417;1343
물리화학적 성질
- 녹는점
- -25.43 °C · -25.43°C (estimate)
- 끓는 점
- 77 · 77-82 °C (10 mmHg)
- 밀도
- 0.85 · 0.85
- 굴절률
- 1.488 · 1.488-1.491
- 인화점
- 71 °C · 71 °C
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- Henry's Law Constant
- 4.8 · 4.8×10-4 mol/(m3Pa) at 25℃, HSDB (2015)
- InChI
- InChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3
- InChIKey
- OKIRBHVFJGXOIS-UHFFFAOYSA-N
- SMILES
- C1(C(C)C)=CC=CC=C1C(C)C
- EPA
- Diisopropylbenzene (25321-09-9)
화학적 성질
clear colorless liquid
안전 및 규제
GHS 분류
GHS Classification
Danger
H304 (44.5%): May be fatal if swallowed and enters airways [Danger Aspiration hazard];H315 (54.7%): Causes skin irritation [Warning Skin corrosion/irritation];H373 (44.5%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure];H413 (97%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P260, P264, P273, P280, P301+P316, P302+P352, P319, P321, P331, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 236 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
유해성 정보
Regulatory Information
Chemical: Benzene, bis(1-methylethyl)-
Benzene, 1,2-bis(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,2-bis(1-methylethyl)- 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: Cease Manufacture Update: 23-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/13543
Hazards Summary
Inhalation of high concentrations can cause CNS depression; [ICSC] An eye, mucous membrane, and upper respiratory tract irritant; May cause CNS depression; Defats the skin; [CAMEO] May cause mild to moderate irritation, based on animal studies; [CHEMINFO]
A skin, eye, and respiratory tract irritant; May be harmful after ingestion, inhalation, or skin contact; Anesthetic effect at high doses; [MSDSonline]
DOT Emergency Guidelines
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. /Isopropylbenzene/
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. /Isopropylbenzene/
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering. /Isopropylbenzene/
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. /Isopropylbenzene/
For more DOT Emergency Guidelines (Complete) data for 1,2-DIISOPROPYLBENZENE (8 total), please visit the HSDB record page.
Hazard Classes and Categories
Aquatic Chronic 4 (100%)
Asp. Tox. 1 (44.5%);Skin Irrit. 2 (54.7%);STOT RE 2 (44.5%);Aquatic Chronic 4 (97%)
Flammable liquids - Category 4;Specific target organ toxicity - Repeated exposure - Category 2 (nervous system, liver);Hazardous to the aquatic environment (Acute) - Category 1;Hazardous to the aquatic environment (Long-term) - Category 1
안전 및 보호
First Aid Measures
Fresh air, rest.
Rinse and then wash skin with water and soap.
Rinse with plenty of water (remove contact lenses if easily possible).
Rinse mouth. Rest.
Spillage Disposal
Remove all ignition sources. Do NOT let this chemical enter the environment. Ventilation. Collect leaking liquid in covered containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
독성 정보
Environmental Fate
TERRESTRIAL FATE: Based upon an estimated Koc value of 4000(1), diisopropylbenzene is expected to be relatively immobile in soil(SRC). Insufficient data are available to predict the rates or importance of soil degradation processes(SRC).
AQUATIC FATE: Volatilization and adsorption to sediment may be important transport processes in water for diisopropylbenzene. Volatilization half-lives of 3.8 and 45 hours can be estimated for a model river (1 meter deep) and model pond (2 meters deep), respectively, when the effects of adsorption are not present(1-2); in the presence of adsorption (Koc of 4000), the volatilization half-life from the pond increases to 27 days(2). Based upon an estimated Koc of 4000(3), diisopropylbenzene may partition from the water column to sediment and suspended material. Insufficient data are available to predict the importance of biodegradation(SRC).
ATMOSPHERIC FATE: Based upon vapor pressures of 0.25 to 0.39 mm Hg at 25 °C(1), the diisopropylbenzene isomers are expected to exist almost entirely in the vapor-phase in the ambient atmosphere(2). Diisopropylbenzene will degrade in an average ambient atmosphere by reaction with photochemically produced hydroxyl radicals (estimated half-life of 30 hours)(3,SRC).
Adverse Effects
Neurotoxin - Acute solvent syndrome
Neurotoxin - Acute solvent syndrome
Effluent Concentrations
m- and p-Diisopropylbenzene were qualitatively detected in water samples collected from advanced waste treatment facilities in Pomona, CA (Jun 17, 1975) and Lake Tahoe, CA (Oct 24, 1974)(1). Diisopropylbenzene was detected in the wastewater effluent from a chemical manufacturing facility in LA (concn, site or date not reported)(2).
Soil Adsorption/Mobility
Using a structure estimation method based on molecular connectivity indexes, the Koc for diisopropylbenzene can be estimated to be about 4000(1). This estimated Koc indicates that diisopropylbenzene will be relatively immobile in soil(2,SRC).
Artificial Pollution Sources
Diisopropylbenzene occurs in large amounts in the high-boiling fractions of cumene production facilities(1) and can therefore be released in waste streams and fugitive emissions associated with cumene production. Distillate fractions containing diisopropylbenzene can be blended into gasoline, diesel and other hydrocarbon fuels(2); therefore, evaporation or incomplete combustion of these fuels can release diisopropylbenzene into the atmosphere. Diisopropylbenzene and its individual isomers are used in solvents and as feedstock for making other chemicals(1-3) which can result in their release to the environment through evaporation and manufacturing waste streams(SRC).
Volatilization from Water/Soil
The Henry's Law constant for diisopropylbenzene can be estimated(SRC) to be 0.0204 atm-cu m/mole using a structure estimation method(1). This value of Henry's Law constant indicates rapid volatilization from water(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated(SRC) to be about 3.8 hours(2). The volatilization half-life from a model environmental pond can be estimated to be about 45 hours if the effect of adsorption to sediment is ignored(3); if the effect of adsorption to sediment is predicted from an estimated Koc of 4000(4), the estimated volatilization half-life from the pond increases to about 27 days(3,SRC).
Non-Human Toxicity Excerpts
Rated 1 on rabbit eyes. /On a scale of 1 to 10 with 10 being the most severe./
Diisopropylbenzene occurs in three isomeric forms, namely as the ortho, the meta, and the para derivatives ... . Orally, they are of very low toxicity. Of 10 rats dosed with 5.0 ml/kg, no deaths for the meta, and one death for the ortho and the para isomers occurred. ... Rats and rabbits exposed to 0.2 to 1.0 mg/l (30 to 150 ppm) for 90 minutes daily for 5 weeks developed vascular hyperemia, hemorrhaging in most major organs, and fatty and protein dystrophy in the liver, kidney, and heart, and hyperplasia of the bone marrow.
Diisopropylbenzene rated 1 on rabbit eyes /on a scale of 1 to 10 with 10 being the most severe/. /Diisopropylbenzene/
Diisopropylbenzene occurs in three isomeric forms, namely as the ortho, the meta, and the para derivatives ... . Orally, they are of very low toxicity. Of 10 rats dosed with 5.0 ml/kg, no deaths for the meta, and one death for the ortho and the para isomers occurred. ... Rats and rabbits exposed to 0.2 to 1.0 mg/l (30 to 150 ppm) for 90 minutes daily for 5 weeks developed vascular hyperemia, hemorrhaging in most major organs, and fatty and protein dystrophy in the liver, kidney, and heart, and hyperplasia of the bone marrow. meta-Diisopropylbenzene caused decreased fertility in the rat and mouse at 1 to 3 mg/l for 30 days.
Environmental Abiotic Degradation
The rate constant for the vapor-phase reaction of diisopropylbenzene with photochemically produced hydroxyl radicals has been estimated to be about 1.3X10-11 cu cm/molecule-sec at 25 °C which corresponds to an atmospheric half-life of about 30 hrs at an atmospheric concn of 5X10+5 hydroxyl radicals per cu cm(1). Benzenes are generally resistant to aqueous environmental hydrolysis(2), therefore, diisopropylbenzene is not expected to hydrolyze in the environment(SRC).
규제 정보
Regulatory Information
Chemical: Benzene, bis(1-methylethyl)-
Benzene, 1,2-bis(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,2-bis(1-methylethyl)- 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: Cease Manufacture Update: 23-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/13543
안전 데이터
- tsca
- TSCA listed
- rtecs
- CZ6330000
- ridadr
- 3082
- HS 번호
- 29029000
- risk_code
- 10-37-51/53-65
- hazard_code
- Xn,N
- safety_code
- 24/25-62-61-37-24
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- KE-10946
- 유해 물질 데이터
- 25321-09-9(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Occurs in isomeric forms ortho, meta, and para; Blended into gasoline, diesel, and other hydrocarbon fuels; [HSDB] Used to make diisopropylbenzeneperoxide; [eChemPortal: SIDSUNEP]
Petroleum Production and Refining [Category: Industry]
Distillate fractions containing diisopropylbenzene can be blended into gasoline, diesel and other hydrocarbon fuels.
Methods of Manufacturing
By-product of cumene production /Diisopropylbenzenes/
By alkylation /of benzene/ using a silica - alumina catalyst. ... Isomers can be separated by fractionation.
By-product of cumene production /Diisopropylbenzenes/
General Manufacturing Information
Petroleum Refineries
Benzene, 1,2-bis(1-methylethyl)-: ACTIVE
Benzene, bis(1-methylethyl)-: ACTIVE
Diisopropylbenzene ... occurs in three isomeric forms, namely as the ortho, the meta, and the para derivatives, all being flammable liquids.
응용 분야
일반 설명Clear amber liquid with a sharp, penetrating odor. A mixture of three isomers (ortho, meta, and para).
상·하류 제품 정보
하류 제품
공급사50 곳
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