Basic information
- CAS
1012-72-2- Standard SMILES
CC(C)(C)c1ccc(C(C)(C)C)cc1- InChIKey
OOWNNCMFKFBNOF-UHFFFAOYSA-N- Molecular formula
- C14H22
- Average molar mass
- 190.32 g/mol
- Monoisotopic mass
- 190.1721507
Names & identifiers
- Preferred name
- 1,4-Di-tert-butylbenzene
- IUPAC
- 1,4-ditert-butylbenzene
- English name
- 1,4-Di-tert-butylbenzene
- Molecular formula
- C14H22
- Molecular weight
- 190.32
Names & synonyms
1,4-Di-tert-butylbenzene1012-72-2Bis(1,1-dimethylethyl)benzeneNSC-634255PTX4KH71para-di-tert-butylbenzeneRefChem:416644213-790-9p-Di-tert-butylbenzene1,4-ditert-butylbenzeneBenzene, 1,4-bis(1,1-dimethylethyl)-Benzene, p-di-tert-butyl-
Show more names
Dibutylbenzenep-Di-t-butylbenzene1,4-Di-t-butylbenzenep-di-tert-butyl-benzen1,4-tert-dibutylbenzeneP-DI-TERT-BUTYL BENZENE1,4-DitertCbutylbenzene1,4-Di-tert-butylbenzol
MFCD00008836UNII-55PTX4KH71NSC63421,4-di-tert.butyl-benzene1,4-Bis-(1,1-dimethylethyl)-benzeneBS-14173SY011163D2111
Database identifiers
- CAS
1012-72-2- PubChem CID
- 13895
- DTXSID
DTXSID4061410- ChEMBL
CHEMBL1795573- UNII
- 55PTX4KH71
- EC Number
- 213-790-9
- Nikkaji
- J47.002C
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 76 · 76-78 °C(lit.)
- Boiling point
- 236 °C · 236 °C(lit.)
- Density
- 0.985 · 0.985
- refractive index
- 1.4955 · 1.4955 (estimate)
- Flash point
- 236 °C · 236°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- crystalline
- color
- white
- Water Solubility
- Insoluble in water. Soluble in ethanol, benzene, carbon tetrachloride.
- BRN
- 1617000 · 1617000
- InChI
- 1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3
- InChIKey
- OOWNNCMFKFBNOF-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
DOT Hazard Classification
1,4-Di-tert-butylbenzene
Marine pollutant
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY8444000
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29029090
- risk_code
- 50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 22-24/25-60-61
- hazard_class
- 9
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1,4-bis(1,1-dimethylethyl)-: ACTIVE
Applications
Uses1,4-di-tert-butylbenzene (DTBB) is used as a crystallized form from several organic solvents to study the effect of solvents and crystallization conditions on its habit. It is also used as a solvent and an intermediate in the manufacture of other organic compounds for the finished products of such as curing agents, engineering plastics and cross-linking agents.
Uses1,4-di-tert-butylbenzene (DTBB) is crystallized from several organic solvents to study the effect of solvents and crystallization conditions on its habit.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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