Basic information
- CAS
2553-08-4- Standard SMILES
CC(C)(C)CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1- InChIKey
IIHJDDQNGRKRIC-UHFFFAOYSA-N- Molecular formula
- C21H26O3
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.18819469
Names & identifiers
- Preferred name
- 4-(tert-Octyl)phenyl salicylate
- IUPAC
- [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
- English name
- 4-(1,1,3,3-tetramethylbutyl)phenyl salicylate
- Molecular formula
- C21H26O3
- Molecular weight
- 326.43
Names & synonyms
2553-08-44-(tert-Octyl)phenyl salicylateBenzoic acid, 2-hydroxy-, 4-(1,1,3,3-tetramethylbutyl)phenyl ester4-(1,1,3,3-Tetramethylbutyl)phenyl salicylatep-octylphenyl salicylate7899N174RNEASTMAN INHIBITOR OPSDTXSID9062518EINECS 219-858-4P-TERT-OCTYLPHENYL SALICYLATEPHENOL, P-(1,1,3,3-TETRAMETHYLBUTYL)-, SALICYLATESALICYLIC ACID, P-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL ESTER
Show more names
Salicylic acid 4-tert-octylphenyl esterSalicylic acid 4-(1,1,3,3-tetramethylbutyl)phenyl ester
RefChem:516973DTXCID4037324219-858-4p-t-octylphenyl salicylateSCHEMBL6985064-(2,4,4-trimethylpentan-2-yl)phenyl 2-hydroxybenzoateUNII-7899N174RNsalicylic acid-4-tert.-octylphenyl ester
Database identifiers
- CAS
2553-08-4- PubChem CID
- 75703
- DTXSID
DTXSID9062518- UNII
- 7899N174RN
- EC Number
- 219-858-4
- Nikkaji
- J76.334I
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 413
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 414.7 · 414.7±28.0 °C(Predicted)
- Density
- 1.073 · 1.073±0.06 g/cm3(Predicted)
- pka
- 7.92 · 7.92±0.30(Predicted)
- FDA UNII
- 7899 N174RN · 7899N174RN
- EPA Substance Registry System
- 2 · Benzoic acid, 2-hydroxy-, 4-(1,1,3,3-tetramethylbutyl)phenyl ester (2553-08-4)
- 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 InformationBenzoic acid, 2-hydroxy-, 4-(1,1,3,3-tetramethylbutyl)phenyl ester: INACTIVE
Related reactions
1 records
Compound notes
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