Basic information
- CAS
1020-31-1- Standard SMILES
CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1- InChIKey
PJZLSMMERMMQBJ-UHFFFAOYSA-N- Molecular formula
- C14H22O2
- Average molar mass
- 222.32 g/mol
- Monoisotopic mass
- 222.16197994
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3,5-Di-tert-butylcatechol
- IUPAC
- 3,5-ditert-butylbenzene-1,2-diol
- English name
- 3,5-Di-tert-butylcatechol
- Molecular formula
- C14H22O2
- Molecular weight
- 222.32
Names & synonyms
3,5-Di-tert-butylcatechol1020-31-11,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)-NSC-597671328KN3F8B3,5-di-t-butyl catecholDTXSID4061414RefChem:91405DTXCID6032695213-816-93,5-di-tert-butylbenzene-1,2-diol3,5-Di-tert-butylpyrocatechol
Show more names
3,5-DTBCTIMTEC-BB SBB0079863,5-bis(1,1-dimethylethy3,5-DI-TERT-BUTYCATECHOLDI-3,5-TERT-BUTYLCATECHOL3,5-DI-TERT-BUTYHLCATECHOL3,5-DI-TERTIO-BUTYLCATECHOL3,5-Di-tert-butylcatechol>
3,5-Di-t-butylcatechol3,5-ditert-butylbenzene-1,2-diol4,6-Di-tert-butylpyrocatechol3,5-bis(tert-butyl)benzene-1,2-diolMFCD000088191,2-Benzenediol, 3,5-di(1,1-dimethylethyl)-3,5-di-t-butylcathecholPyrocatechol, 3,5-di-tert-butyl-
Database identifiers
- CAS
1020-31-1- PubChem CID
- 66099
- DTXSID
DTXSID4061414
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 234
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionWhite to light brown solid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 95 · 95-100 °C(lit.)
- Boiling point
- 145 °C · 145 °C / 5mmHg
- Density
- 1.02 · 1.0200 (rough estimate)
- refractive index
- 1.4576 · 1.4576 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 10.04 · 10.04±0.15(Predicted)
- form
- Solid
- color
- White to pale brown
- Water Solubility
- Insoluble in water.
- BRN
- 1370212 · 1370212
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)-
Hazards SummaryA skin, respiratory tract, and strong eye irritant; [Alfa Aesar MSDS] See 4-tert-Butylcatechol.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29072900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)-: ACTIVE
Applications
UsesIt is an important raw material and intermediate used in organic synthesis, Pharmaceuticals, agrochemicals and dyestuffs.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers101 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Related reactions
11 records
Compound notes
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