Basic information
- CAS
13756-42-8- Standard SMILES
Cc1ccc(C(=O)OC(C)(C)C)cc1- InChIKey
GRUSXPIAJWRLRQ-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Overview
Tert-butyl p-Toluate is a benzoate ester.
Names & identifiers
- Preferred name
- 1,1-Dimethylethyl 4-methylbenzoate
- IUPAC
- tert-butyl 4-methylbenzoate
- English name
- 4-Methyl-benzoic acid tert-butyl ester
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
13756-42-81,1-dimethylethyl 4-methylbenzoateRefChem:1051808tert-butyl 4-methylbenzoatetert-butyl p-Toluate4-methyl-benzoic acid tert-butyl esterBenzoic acid, 4-methyl-, 1,1-dimethylethyl esterMFCD06795961Tert-butyl-4-toluatetert-butyl4-methylbenzoateSCHEMBL318720CHEBI:197062
Show more names
Methyl tert-butylTERT BUTYL P-TOLUATEt-Butyl-4-methylbenzoatetert-Butyl p-methylbenzoate4-Methyl-benzoic acid tert-butyl este4-METHYL-BENZOIC ACID, 1,1-DIMETHYLETHYL ESTERBENZOICACID,4-METHYL-,1,1-DIMETHYLETHYLESTER(9CI)
AKOS0052568284-methylbenzoic acid tert-butyl estert-butyl-p-toluateA807276SCHEMBL97372SCHEMBL7196365DTXSID20469690GRUSXPIAJWRLRQ-UHFFFAOYSA-N
Database identifiers
- CAS
13756-42-8- PubChem CID
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Boiling point
- 256.2 · 256.2±9.0 °C(Predicted)
- Density
- 0.995 · 0.995±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- form
- A neat oil
- color
- Colorless to light yellow
- CAS DataBase Reference
- 13756 · 13756-42-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
- HS Code
- 2916399090 · 2916399090
Safety & regulation
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Applications
Descriptiontert-butyl p-Toluate is a synthetic intermediate useful for pharmaceutical synthesis.
Usestert-Butyl p-Toluate (tert-Butyl p-methylbenzoate) is a synthetic intermediate useful for pharmaceutical synthesis.
Upstream & downstream products
Upstream raw materials
Suppliers89 total
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Related reactions
16 records
Compound notes
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