Back to Search
Molecule
1,1′-(Oxydi-4,1-Phenylene)Bis[2-Hydroxy-2-Methyl-1-Propanone]
CAS: 71868-15-0 · C20H22O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71868-15-0
- Molecular Formula
- C20H22O5
- Molecular Mass
- 342.39 g/mol
Identifiers
CAS Registry Number
71868-15-0
SMILES
CC(C)(O)C(=O)c1ccc(Oc2ccc(C(=O)C(C)(C)O)cc2)cc1
InChI Key
LYGZOGDWCOYSGJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H22O5/c1-19(2,23)17(21)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)18(22)20(3,4)24/h5-12,23-24H,1-4H3
Names and Synonyms
- 1,1′-(Oxydi-4,1-Phenylene)Bis[2-Hydroxy-2-Methyl-1-Propanone] Synonym
- 1-Propanone, 1,1′-(oxydi-4,1-phenylene)bis[2-hydroxy-2-methyl- Synonym
- 1,1′-(Oxydi-4,1-phenylene)bis[2-hydroxy-2-methyl-1-propanone] Synonym
- 2-Hydroxy-1-[4-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]phenyl]-2-methylpropan-1-one Synonym
- Esacure KIP 160 Synonym
- 2-Hydroxy-1-[4-[4-(2-hydroxy-2-methylpropionyl)phenoxy]phenyl]-2-methylpropanone Synonym
- Irgacure KIP 160 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.39 g/mol | CAS Common Chemistry |
| 342.391 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC2=CC=C(C=C2)C(=O)C(O)(C)C)C=C1)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H22O5/c1-19(2,23)17(21)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)18(22)20(3,4)24/h5-12,23-24H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYGZOGDWCOYSGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-(Oxydi-4,1-phenylene)bis[2-hydroxy-2-methyl-1-propanone] | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 3.3861000000000017 | RDKit |
| 3.3861 | RDKit | |
| 3.36 | chempirical lib | |
| Molar Refractivity | 94.21460000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 342.146723804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 342.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H22O5.
