Basic information
- CAS
497-39-2- Standard SMILES
Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C- InChIKey
WYSSJDOPILWQDC-UHFFFAOYSA-N- Molecular formula
- C15H24O
- Average molar mass
- 220.35 g/mol
- Monoisotopic mass
- 220.18271539
Names & identifiers
- Preferred name
- 4,6-Di-tert-butyl-3-methylphenol
- IUPAC
- 2,4-ditert-butyl-5-methylphenol
- English name
- 4,6-Di-tert-butyl-m-cresol
- Molecular formula
- C15H24O
- Molecular weight
- 220.35
Names & synonyms
Show more names
Database identifiers
- CAS
497-39-2- PubChem CID
- 10346
- DTXSID
DTXSID1041502- ChEMBL
CHEMBL3183034- UNII
- TMY866FL30
- EC Number
- 207-847-7
- Nikkaji
- J6.101H
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 231
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 62 °C · 62°C
- Boiling point
- 284 ℃ · 284℃
- Density
- 0.927 · 0.927
- refractive index
- 1.5021 · 1.5021 (estimate)
- Flash point
- 128 ℃ · 128℃
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 11.68 · 11.68±0.23(Predicted)
- color
- Light Yellow to Dark Orange
- Merck
- 14 · 14,2837
- InChI
- InChI=1S/C15H24O/c1-10-8-13(16)12(15(5,6)7)9-11(10)14(2,3)4/h8-9,16H,1-7H3
- InChIKey
- WYSSJDOPILWQDC-UHFFFAOYSA-N
- SMILES
- C1(O)=CC(C)=C(C(C)(C)C)C=C1C(C)(C)C
- Indirect Additives used in Food Contact Substances
- 4 · 4,6-DI-TERT-BUTYL-M-CRESOL
- CAS DataBase Reference
- 497 · 497-39-2
- FDA 21 CFR
- 178.201 · 178.2010
- FDA UNII
- 866 FL30 · TMY866FL30
- EPA Substance Registry System
- 4 · 4,6-Di-tert-butyl-m-cresol (497-39-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RTECS
- 7800000 · GO7800000
- TSCA
- TSCA listed
- HS Code
- 2907.19 · 2907.19.1000
- Hazardous Substances Data
- 497 · 497-39-2(Hazardous Substances Data)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 12.2% (6 of 49) of reports.
Warning
H302 (87.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl-
Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl- 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)
Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl-: 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.
Safety data
- tsca
- TSCA listed
- rtecs
- GO7800000
- hs_code
- 2907.19.1000
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
- Hazardous Substances Data
- 497-39-2(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Uses
Used to make rubber chemicals, modified phenolic resins, and synthetic ambrette musks; [HSDB]
INTERMEDIATE IN PRODUCTION OF RUBBER CHEM, MODIFIED PHENOLIC RESINS, SYNTHETIC MUSKS OF AMBRETTE TYPE
CHEM INT FOR PHENOLIC RESINS
CHEM INT FOR 3-METHYL-6-TERT-BUTYLPHENOL
CHEM INT FOR MUSK AMBRETTE SYNTHESIS
For more Uses (Complete) data for 4,6-DI-TERT-BUTYL-3-METHYLPHENOL (6 total), please visit the HSDB record page.
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2022: 1,000,000 - <5,000,000 lb
(1977) AT LEAST 4.54X10+8 GRAMS
(1981) No Data
Methods of Manufacturing
WEINRICH; IND ENG CHEM 35: 264 (1943)
PROBABLY BY REACTION OF ISOBUTYLENE WITH MIXED M- & P-CRESOLS IN THE PRESENCE OF SULFURIC ACID OR OLEUM AS A CATALYST TO GIVE AN ISOMERIC MIXT, FOLLOWED BY FRACTIONATION
Applications
UsesCondensation of 4,6-Di-tert-butyl-m-cresol can produce regulated food additive di-tert-butyl-m-cresyl phosphonite.
UsesIntermediate in the production of rubber chemicals modified phenolic resins, synthetic musks of the ambrette type.
Upstream & downstream products
Downstream products
Suppliers91 total
Related reactions
No reaction records under the current filter.
Compound notes
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