m-CRESOL, 4,4'-(1,2-DIETHYLETHYLENE)DI-
Basic information
- CAS
85720-57-6- Standard SMILES
CC[C@H](c1ccc(O)cc1C)[C@@H](CC)c1ccc(O)cc1C- InChIKey
IQBLHYZSOLBYHP-HDICACEKSA-N- Molecular formula
- C20H26O2
- Average molar mass
- 298.4 g/mol
- Monoisotopic mass
- 298.19328007
Names & identifiers
- Preferred name
- m-CRESOL, 4,4'-(1,2-DIETHYLETHYLENE)DI-
- IUPAC
- 4-[(3S,4R)-4-(4-hydroxy-2-methylphenyl)hexan-3-yl]-3-methylphenol
- English name
- 4,4'-(1,2-Diethylethylene)bis(3-methylphenol)
- Molecular formula
- C20H26O2
- Molecular weight
- 298.42
Names & synonyms
2,2'-Dimethyl hexestrol85720-57-6m-CRESOL, 4,4'-(1,2-DIETHYLETHYLENE)DI-8P3WZ7T8TW4-[(3S,4R)-4-(4-hydroxy-2-methylphenyl)hexan-3-yl]-3-methylphenolUNII-8P3WZ7T8TWorb1986780HEXESTROL, 2,2'-DIMETHYL-AKOS040749907BRN 33925244,4'-(1,2-Diethylethylene)di-m-cresolT29315
Show more names
4,4'-(1,2-Diethylethylene)di(m-cresol)4,4'-(1,2-Diethylethylene)bis(3-methylphenol)Phenol, 4,4'-[(1R,2S)-1,2-diethyl-1,2-ethanediyl]bis[3-methyl-, rel-
3-06-00-05540 (Beilstein Handbook Reference)PHENOL, 4,4'-((1R,2S)-1,2-DIETHYL-1,2-ETHANEDIYL)BIS(3-METHYL-, REL-
Database identifiers
- CAS
85720-57-6- PubChem CID
- 13147136
- UNII
- 8P3WZ7T8TW
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Melting point
- 219 · 219-220 °C(Solv: benzene (71-43-2))
- Boiling point
- 379.83 °C · 379.83°C (rough estimate)
- Density
- 1.0766 · 1.0766 (rough estimate)
- refractive index
- 1.48 · 1.4800 (estimate)
- pka
- 9.94 · 9.94±0.31(Predicted)
- FDA UNII
- 8 P3WZ7T8TW · 8P3WZ7T8TW
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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