Tert-butyl benzoate
Basic information
- CAS
774-65-2- Standard SMILES
CC(C)(C)OC(=O)c1ccccc1- InChIKey
LYDRKKWPKKEMNZ-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Overview
Tert-butyl benzoate is a benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. It is a tert-butyl ester and a benzoate ester. It is functionally related to a benzoic acid.
Names & identifiers
- Preferred name
- Tert-butyl benzoate
- IUPAC
- tert-butyl benzoate
- English name
- Benzoic acid tert-butyl ester
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
tert-Butyl benzoate774-65-21,1-Dimethylethyl benzoateTrimethylcarbinol benzoateBenzoic acid, 1,1-dimethylethyl esterZWY8SFF36WCHEBI:34034NSC-42534DTXSID50228111RefChem:1099574DTXCID70150602212-267-2
Show more names
tert-Butyl Benzoate >Benzoic acid tert-butylBenzioic acid tert-butyl esterbenzenemacetic acidtertbutyl ester
Benzoic acid tert-butyl estert-butyl benzoateBenzoic acid 1,1-dimethylethyl estertertbutyl benzoateMFCD00048244Benzoic acid, tert-butyl esterEINECS 212-267-2Benzoic acid t-butyl ester
Database identifiers
- CAS
774-65-2- PubChem CID
- 69886
- DTXSID
DTXSID50228111- ChEBI
CHEBI:34034- UNII
- ZWY8SFF36W
- EC Number
- 212-267-2
- Nikkaji
- J47.832F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 173
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Boiling point
- 54 °C · 54 °C / 1mmHg
- Density
- 1 g/cm3 · 1 g/cm3
- refractive index
- 1.49 · 1.4900-1.4920
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- FDA UNII
- 8 SFF36W · ZWY8SFF36W
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 · P210-P280-P370+P378-P403+P235-P501
- Safety Statements
- 24 · 24/25
- HS Code
- 2916399090 · 2916399090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H227
- Precautionary statements
- P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Additional notes
DefinitionChEBI: A benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol.
Related reactions
3 records
Compound notes
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