Basic information
- CAS
717-47-5- Standard SMILES
CC(=O)Oc1ccc(O)c(C(C)(C)C)c1- InChIKey
DSIBRHDTGCDPAC-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- 1,4-Benzenediol, 2-(1,1-dimethylethyl)-, 4-acetate
- IUPAC
- (3-tert-butyl-4-hydroxyphenyl) acetate
- English name
- 2-(1,1-Dimethylethyl)-1,4-benzenediol 4-acetate
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
717-47-51,4-Benzenediol, 2-(1,1-dimethylethyl)-, 4-acetateX6G79J7HKQtert-Butylhydroquinone 4-acetateUNII-X6G79J7HKQNSC 407990NSC-407990DTXSID8061050HYDROQUINONE, TERT-BUTYL-, 4-ACETATERefChem:73071DTXCID40470964-Acetoxy-2-tert-butylphenol
Show more names
2-(1,1-Dimethylethyl)-1,4-benzenediol 4-acetate
3-tert-butyl-4-hydroxyphenyl acetateNSC407990(3-tert-butyl-4-hydroxyphenyl) acetateSCHEMBL111433261, 2-(1,1-dimethylethyl)-, 4-acetate
Database identifiers
- CAS
717-47-5- PubChem CID
- 69746
- DTXSID
DTXSID8061050- UNII
- X6G79J7HKQ
- Nikkaji
- J421.525G
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Boiling point
- 302.9 · 302.9±35.0 °C(Predicted)
- Density
- 1.083 · 1.083±0.06 g/cm3(Predicted)
- pka
- 10.98 · 10.98±0.31(Predicted)
- FDA UNII
- 6 G79J7HKQ · X6G79J7HKQ
- EPA Substance Registry System
- 1 · 1,4-Benzenediol, 2-(1,1-dimethylethyl)-, 4-acetate (717-47-5)
- 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
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,4-Benzenediol, 2-(1,1-dimethylethyl)-, 4-acetate: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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