Basic information
- CAS
1333-13-7- Standard SMILES
Cc1cc(O)ccc1C(C)(C)C- InChIKey
JKINPMFPGULFQY-UHFFFAOYSA-N- Molecular formula
- C11H16O
- Average molar mass
- 164.24 g/mol
- Monoisotopic mass
- 164.12011513
Overview
Mono-tert-butyl-m-cresol appears as a clear colorless liquid. Less dense than water and insoluble in water. Used as a disinfectant, to make rubber, as a lubricating oil additive, and for many other uses.
Names & identifiers
- Preferred name
- 4-tert-Butyl-m-cresol
- IUPAC
- 4-tert-butyl-3-methylphenol
- English name
- 4-tert-butyl-m-cresol
- Molecular formula
- C11H16O
- Molecular weight
- 164.24
Names & synonyms
4-tert-Butyl-m-cresolPhenol, 4-(1,1-dimethylethyl)-3-methyl-4-(1,1-Dimethylethyl)-3-methylphenolMono-tert-butyl-m-cresolRefChem:5268202219-72-94-tert-butyl-3-methylphenolP-T-BUTYL-M-CRESOL4-(tert-butyl)-3-methylphenol4-(tert-Butyl)-m-cresol1333-13-7MFCD16997503
Show more names
p-tert-Butyl-m-cresol
0462U14DUINSC 3856EINECS 218-732-6m-Cresol, tert-butyl-4-t-butyl-3-methylphenolUNII-VY4U4CC5E2VY4U4CC5E2UNII-0462U14DUI
Database identifiers
- CAS
1333-13-7、2219-72-9、88-60-8- PubChem CID
- 14912
- DTXSID
DTXSID4062272- UNII
- 0462U14DUI
- EC Number
- 215-579-7、218-732-6
- Nikkaji
- J299.176D
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 146
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physical DescriptionMono-tert-butyl-m-cresol appears as a clear colorless liquid. Less dense than water and insoluble in water. Used as a disinfectant, to make rubber, as a lubricating oil additive, and for many other uses.
Physicochemical properties
- Melting point
- 112 °C · 112 °C
- Boiling point
- 153 °C · 153 °C(Press: 29 Torr)
- Density
- 0.9772 g/cm3 · 0.9772 g/cm3
- pka
- 10.29 · 10.29±0.18(Predicted)
- FDA UNII
- 462 U14DUI · 0462U14DUI
- EPA Substance Registry System
- 4 · 4-(tert-Butyl)-m-cresol (2219-72-9)
- TSCA
- TSCA listed
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
This chemical does not meet GHS hazard criteria for 100% (37 of 37) of all reports.
Not Classified
Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reactive GroupPhenols and Cresols
Reactivity AlertsHighly Flammable
Reactivity Profile
Phenols, such as MONO-TERT-BUTYL-M-CRESOL, do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid.
Air and Water ReactionsFlammable. Insoluble in water.
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 4-(1,1-dimethylethyl)-3-methyl-: ACTIVE
Upstream & downstream products
Downstream products
Suppliers5 total
韶远科技(上海)有限公司4000665055 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…