Ethyl 4-tert-butylbenzoate
Basic information
- CAS
5406-57-5- Standard SMILES
CCOC(=O)c1ccc(C(C)(C)C)cc1- InChIKey
LIQWHXBLFOERRD-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Overview
Ethyl 4-tert-butylbenzoate is a benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Ethyl 4-tert-butylbenzoate
- IUPAC
- ethyl 4-tert-butylbenzoate
- English name
- Ethyl 4-tert-butylbenzoate
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
ethyl 4-tert-butylbenzoate5406-57-54-tert-butylbenzoic acid ethyl esterEthyl 4-(1,1-dimethylethyl)benzoateethyl 4-t-butylbenzoateEINECS 226-465-1AI3-20682CHEBI:87686DTXSID60968894NSC 7038RefChem:138795DTXCID001396456
Show more names
RARECHEM AL BI 02694-tert-butyl-2-ethylbenzoate
226-465-1LIQWHXBLFOERRD-UHFFFAOYSA-Nethyl 4-(tert-butyl)benzoateMFCD00015152Benzoic acid, 4-(1,1-dimethylethyl)-, ethyl esterNSC7038ETHYL-P-TERT-BUTYL BENZOATEEthyl 4-trans-butylbenzoate
Database identifiers
- CAS
5406-57-5- PubChem CID
- 79408
- DTXSID
DTXSID60968894- ChEBI
CHEBI:87686- EC Number
- 226-465-1
- Nikkaji
- J217.972E
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Boiling point
- 137 °C · 137 °C
- Density
- 0.979 · 0.979±0.06 g/cm3(Predicted)
- CAS DataBase Reference
- 5406 · 5406-57-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
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
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: A benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol.
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