1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)
Basic information
- CAS
17831-67-3- Standard SMILES
CC(C)(C)c1ccc(C(=O)Oc2cccc(OC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1- InChIKey
AFAZGSWKIZVRSR-UHFFFAOYSA-N- Molecular formula
- C28H30O4
- Average molar mass
- 430.5 g/mol
- Monoisotopic mass
- 430.21440943
Names & identifiers
- Preferred name
- 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)
- IUPAC
- [3-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
- English name
- 1,3-phenylene bis[4-(1,1-dimethylethyl)benzoate]
- Molecular formula
- C28H30O4
- Molecular weight
- 430.54
Names & synonyms
1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)EINECS 241-788-8UP79TVJ4CM1,3-PHENYLENE BIS[4-(1,1-DIMETHYLETHYL)BENZOATE]DTXSID20170456Benzoic acid, 4-(1,1-dimethylethyl)-, 1,3-phenylene esterBENZOIC ACID, 4-(1,1-DIMETHYLETHYL)-, 1,1'-(1,3-PHENYLENE) ESTERRefChem:72905DTXCID1092947241-788-817831-67-31,3-phenylene bis(4-tert-butylbenzoate)
Show more names
Bis[4-(1,1-dimethylethyl)benzoic acid]1,3-phenylene ester
[3-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoateUNII-UP79TVJ4CM3-(4-TERT-BUTYLBENZOYLOXY)PHENYL 4-TERT-BUTYLBENZOATEMFCD00331323AKOS001610509NS00025872
Database identifiers
- CAS
17831-67-3- PubChem CID
- 87325
- DTXSID
DTXSID20170456- UNII
- UP79TVJ4CM
- EC Number
- 241-788-8
- Nikkaji
- J287.162I
Properties
Computed structural properties
- XLogP
- 8.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 571
Experimental & physicochemical properties
Chemical ClassesIndustrial compound
Physicochemical properties
- Boiling point
- 555.8 · 555.8±50.0 °C(Predicted)
- Density
- 1.104 · 1.104±0.06 g/cm3(Predicted)
- FDA UNII
- 79 TVJ4CM · UP79TVJ4CM
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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