Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester
Basic information
- CAS
1620-64-0- Standard SMILES
CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1- InChIKey
ACGYFGHQFAXLCI-UHFFFAOYSA-N- Molecular formula
- C17H26O3
- Average molar mass
- 278.4 g/mol
- Monoisotopic mass
- 278.18819469
Names & identifiers
- Preferred name
- Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester
- IUPAC
- ethyl 3,5-ditert-butyl-4-hydroxybenzoate
- English name
- ETHYL3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE
- Molecular formula
- C17H26O3
- Molecular weight
- 278.39
Names & synonyms
1620-64-0Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl esterDTXSID5061823Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-, ethyl esterRefChem:565715DTXCID4035207ethyl 3,5-di-tert-butyl-4-hydroxybenzoateEthyl 3,5-ditert-butyl-4-hydroxybenzoateETHYL3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE3,5-Di-tert-butyl-4-hydroxybenzoic acid, ethyl esterMFCD00429213CBDivE_015322
Show more names
3,5-Di-tert-butyl-4-hydroxybenzoic acid ethyl ester3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzoic acid ethyl ester
SCHEMBL4448287SCHEMBL6918210SCHEMBL11800556BAA62064AKOS030227998ethyl 4-hydroxy-3,5-di-t-butylbenzoateAS-71678ethyl 3,5-ditert-butyl-4-hydroxy-benzoate
Database identifiers
- CAS
1620-64-0- PubChem CID
- 74180
- DTXSID
DTXSID5061823- Nikkaji
- J421.584B
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 104 · 104-106 °C
- Boiling point
- 350.7 · 350.7±42.0 °C(Predicted)
- Density
- 1.009 · 1.009±0.06 g/cm3(Predicted)
- pka
- 9.24 · 9.24±0.40(Predicted)
- EPA Substance Registry System
- 3 · Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester (1620-64-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- 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.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester: INACTIVE
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Compound notes
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