Basic information
- Standard SMILES
CC(C)c1cccc(C(C)C)c1- InChIKey
UNEATYXSUBPPKP-UHFFFAOYSA-N- Molecular formula
- C12H18
- Average molar mass
- 162.27 g/mol
- Monoisotopic mass
- 162.14085058
Overview
1,3-Diisopropylbenzene is an alkylbenzene.
Names & identifiers
- Preferred name
- 1,3-Diisopropylbenzene
- IUPAC
- 1,3-di(propan-2-yl)benzene
- English name
- 1,3-Diisopropylbenzene
- Molecular formula
- C12H18
- Molecular weight
- 162.27
Names & synonyms
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
Show more names
meta-DiisopropylbenzeneAlkazene 123-ISOPROPYLCUMENE3-Diisopropylbenzenem-diisopropyl-benzen
482VXW192E3,5-DIISOPROPYLBENZENEDTXCID006640EC 202-773-11,3-DIISOPROPYLBENZENE [HSDB]mDiisopropylbenzolmDiisopropylbenzeneBenzene, mdiisopropyl
Database identifiers
- CAS
99-62-7- PubChem CID
- 7450
- DTXSID
DTXSID8026640- ChEMBL
CHEMBL31352- ChEBI
CHEBI:189570- UNII
- 482VXW192E
- EC Number
- 202-773-1
- Nikkaji
- J3.585H
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
SolventsSolvents -> Aromatic Solvents
SpringerMaterials PropertiesBoiling point
LogP4.50
Density
0.8559 @ 20 °C/4 °C
0.856 @25 °C
Color/FormCOLORLESS LIQ
Solubility
INSOL IN WATER
Sol in all proportions of alcohol, ether, acetone, benzene.
0.0425 mg/mL at 25 °C
Boiling Point
203.2 °C @ 760 MM HG
203.2 °C @760 [mm Hg]
Melting Point
-61 °C
-63.7 °C
-61 °C
Vapor Pressure
0.39 [mmHg]
1 mm Hg at 34.7 °C
1 [mm Hg] @34.700000000000003 °C
Physical Description
Liquid
Colorless liquid; [HSDB]
Liquid
Autoignition Temperature840 °F.
Physicochemical properties
- Melting point
- -63 °C · -63 °C (lit.)
- Boiling point
- 203 °C · 203 °C (lit.)
- Density
- 0.856 g/mL · 0.856 g/mL at 25 °C (lit.)
- vapor pressure
- 9.97 Pa · 9.97Pa at 20℃
- refractive index
- 20 · n20/D 1.488(lit.)
- Flash point
- 170 °F · 170 °F
- storage temp.
- Store at room temperature, keep dry and cool
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- 4.33 mg/L · Soluble in water 4.33 mg/L at 25°C.
- BRN
- 1905828 · 1905828
- Henry's Law Constant
- 9.5 · 9.5×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
- InChI
- InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
- InChIKey
- UNEATYXSUBPPKP-UHFFFAOYSA-N
- SMILES
- C1(C(C)C)=CC=CC(C(C)C)=C1
- LogP
- 5.13 at · 5.13 at 25℃
- CAS DataBase Reference
- 99 · 99-62-7(CAS DataBase Reference)
- FDA UNII
- 482 VXW192E · 482VXW192E
- EPA Substance Registry System
- m-Diisopropylbenzene (99-62-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 227 · H227-H315-H320-H410
- Precautionary statements
- 210 · P210-P264-P273-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P391-P403+P235-P501-P210e-P280a-P370+P378a-P501a
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Risk Statements
- 33 · 33
- RIDADR
- 3082 · UN 3082 9/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 6334000 · CZ6334000
- Autoignition Temperature
- 840 °F · 840 °F
- TSCA
- TSCA listed
- HS Code
- 2902.9 · 2902.90.9000
- HazardClass
- 9 · 9
- PackingGroup
- III
- Storage Class
- 10 · 10 - Combustible liquids
- Hazardous Substances Data
- 99 · 99-62-7(Hazardous Substances Data)
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
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
Hazard information
Regulatory Information
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
Asp. Tox. 1 (87.4%)
Flammable liquids - Category 4
Safety & protection
Protective Action Criteria (PAC)
22 [mg/m3]
240 [mg/m3]
1500 [mg/m3]
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Non-Human Toxicity Excerpts
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.
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CZ6334000
- ridadr
- UN 3082 9/PG 3
- hs_code
- 2902.90.9000
- risk_code
- 33
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_class
- 9
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H227-H315-H320-H410
- REACH Registrations
- Active
- Autoignition Temperature
- 840 °F
- Precautionary statements
- P210-P264-P273-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P391-P403+P235-P501-P210e-P280a-P370+P378a-P501a
- Hazardous Substances Data
- 99-62-7(Hazardous Substances Data)
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Uses
Used as a solvent; chemical intermediate; [HSDB]
SOLVENT; INTERMEDIATE
CHEM INT FOR RESORCINOL & ACETONE
SOLVENT
U.S. Imports
(1980) 3.48X10+5 GRAMS (PRINCPL CUSTMS DISTS)
(1982) 8.51X10+5 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
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
Petroleum Refineries
Benzene, 1,3-bis(1-methylethyl)-: ACTIVE
Applications
Uses1,3-Diisopropylbenzene was used in the synthesis of benzene-1,3,5-triphosphonic acid.
General Description1,3-Diisopropylbenzene undergoes anodic oxidation in methanol to yield dimethoxy-functionalized product.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 1,3-Diisopropylbenzene is an alkylbenzene.
Related reactions
11 records
Linked notes
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