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1,3-Diisopropylbenzene

HCID 178796772
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
1398065-59-2
標準SMILES
CC(C)c1cccc(C(C)C)c1
InChIKey
UNEATYXSUBPPKP-UHFFFAOYSA-N
分子式
C12H18
平均分子量
162.27 g/mol

概要

1,3-Diisopropylbenzene is an alkylbenzene.

名称と識別子

優先名称
1,3-Diisopropylbenzene
IUPAC
1,3-di(propan-2-yl)benzene
英語名
1,3-Di-iso-propylbenzene-d18
分子式
C12H18
分子量
162.28

名称と別名

1,3-DIISOPROPYLBENZENE99-62-7m-DiisopropylbenzeneBenzene, 1,3-bis(1-methylethyl)-Benzene, m-diisopropyl-1,3-Bis(1-methylethyl)benzenem-DiisopropylbenzolHSDB 5325DTXSID8026640EINECS 202-773-1BRN 1905828AI3-08224
名称をさらに表示
1,3-Di-iso-propylbenzene-d18
482VXW192E3,5-DIISOPROPYLBENZENEDTXCID006640EC 202-773-11,3-DIISOPROPYLBENZENE [HSDB]mDiisopropylbenzolmDiisopropylbenzeneBenzene, mdiisopropyl

データベース識別子

CAS
1398065-59-2
ChEMBL
CHEMBL31352
ChEBI
CHEBI:189570
UNII
482VXW192E
EC Number
202-773-1
Nikkaji
J3.585H

物性

構造計算による物性

XLogP
4.8
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
2
重原子数
12
形式電荷
0
複雑度
110

実験および物理化学的性質

SolventsSolvents -> Aromatic Solvents
SpringerMaterials PropertiesBoiling point
LogP4.50
Density · 2 件

0.8559 @ 20 °C/4 °C

0.856 @25 °C

Color/FormCOLORLESS LIQ
Solubility · 3 件

INSOL IN WATER

Sol in all proportions of alcohol, ether, acetone, benzene.

0.0425 mg/mL at 25 °C

Boiling Point · 2 件

203.2 °C @ 760 MM HG

203.2 °C @760 [mm Hg]

Melting Point · 3 件

-61 °C

-63.7 °C

-61 °C

Vapor Pressure · 3 件

0.39 [mmHg]

1 mm Hg at 34.7 °C

1 [mm Hg] @34.700000000000003 °C

Physical Description · 3 件

Liquid

Colorless liquid; [HSDB]

Liquid

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2.5% (3 of 119) of reports.

Danger

H304 (87.4%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

P273, P301+P316, P331, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 119 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzene, 1,3-bis(1-methylethyl)-

Benzene, 1,3-bis(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,3-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: Active Update: 23-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10411

Benzene, 1,3-bis(1-methylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryA skin, eye, and respiratory tract irritant; [MSDSonline] Not highly toxic in animal feeding studies; Rats showed organ damage, including hepatic, after exposure for 5 weeks to 30-150 ppm 90 minutes daily; [HSDB]
Hazard Classes and Categories · 2 件

Asp. Tox. 1 (87.4%)

Flammable liquids - Category 4

安全と保護具

Protective Action Criteria (PAC) · 3 件

22 [mg/m3]

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Uses · 4 件

Used as a solvent; chemical intermediate; [HSDB]

SOLVENT; INTERMEDIATE

CHEM INT FOR RESORCINOL & ACETONE

SOLVENT

U.S. Imports · 2 件

(1980) 3.48X10+5 GRAMS (PRINCPL CUSTMS DISTS)

(1982) 8.51X10+5 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 3 件

2023: 8,500,000 - <10,000,000 lb

(1979) AT LEAST 2.27X10+6 G-UNSPECIFIED ISOMER

(1981) AT LEAST 2.27X10+6 G-UNSPECIFIED ISOMER

Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesIntermediate
Methods of ManufacturingALKYLATION OF BENZENE OR CUMENE WITH PROPYLENE IN THE PRESENCE OF A CATALYST FOLLOWED BY FRACTIONATION; BY-PRODUCT OF CUMENE PRODN FROM BENZENE & PROPYLENE
Formulations/PreparationsDiisopropylbenzene ... occurs in three isomeric forms, namely as the ortho, the meta, and the para derivatives, all being flammable liquids.
General Manufacturing Information · 2 件

Petroleum Refineries

Benzene, 1,3-bis(1-methylethyl)-: ACTIVE

応用分野

使用1,3-Di-iso-propylbenzene-d18 (CAS# 1398065-59-2) is a useful isotopically labeled research compound.

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化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
Autoignition Temperature
840 °F.

240 [mg/m3]

1500 [mg/m3]

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome
Non-Human Toxicity Excerpts · 4 件

RATS WERE EXPOSED TO FUMES IN CONCN OF 0.2 MG/LITER AND 1 MG/LITER 5 HR DAILY 5 TIMES A WK FOR 5 MO. SEXUAL CYCLE WAS DISTURBED. CAPACITY FOR CONCEPTION WAS DECR. AVERAGE NUMBER OF OFFSPRING DECR AS WELL AS THEIR WT.

EXPOSURE OF FEMALE MICE OR RATS TO VAPORS @ 1-3 MG/LITER FOR 30 DAYS DECR FERTILITY OF ANIMALS AND CAUSED MISCARRIAGES & INHIBITION OF GROWTH IN PROGENY.

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.

Diisopropylbenzene rated 1 on rabbit eyes /on a scale of 1 to 10 with 10 being the most severe/. /Diisopropylbenzene/

Environmental Water ConcentrationsISOMERS IMPART A SPECIFIC SMELL TO WATER BUT HAVE NO SIGNIFICANT EFFECT ON SANITATION OF WATER BODIES. HYGIENIC STANDARD LEVEL FOR BOTH SUBSTANCES IN WATER SHOULD BE SET @ LEVEL OF 0.05 MG/LITER.