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Molecule
1,1′-(2-Methyl-1,4-Phenylene) Bis[4-[[[4-[(1-Oxo-2-Propen-1-Yl)Oxy]Butoxy]Carbonyl]Oxy]Benzoate]
CAS: 187585-64-4 · C37H36O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 187585-64-4
- Molecular Formula
- C37H36O14
- Molecular Mass
- 704.68 g/mol
Identifiers
CAS Registry Number
187585-64-4
SMILES
C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1
InChI Key
ZKBUNGNDTCOGEU-UHFFFAOYSA-N
InChI
InChI=1S/C37H36O14/c1-4-32(38)44-20-6-8-22-46-36(42)49-28-14-10-26(11-15-28)34(40)48-30-18-19-31(25(3)24-30)51-35(41)27-12-16-29(17-13-27)50-37(43)47-23-9-7-21-45-33(39)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3
Names and Synonyms
- 1,1′-(2-Methyl-1,4-Phenylene) Bis[4-[[[4-[(1-Oxo-2-Propen-1-Yl)Oxy]Butoxy]Carbonyl]Oxy]Benzoate] Systematic Name
- Benzoic acid, 4-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]-, 1,1′-(2-methyl-1,4-phenylene) ester Synonym
- Benzoic acid, 4-[[[4-[(1-oxo-2-propenyl)oxy]butoxy]carbonyl]oxy]-, 2-methyl-1,4-phenylene ester Synonym
- 1,1′-(2-Methyl-1,4-phenylene) bis[4-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]benzoate] Synonym
- Paliocolor LC 242 Synonym
- LC 242 Synonym
- HCM 002 Synonym
- [3-Methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 704.68 g/mol | CAS Common Chemistry |
| 704.6810000000002 g/mol | RDKit | |
| 704.681 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C(=O)OC2=CC=C(OC(=O)C3=CC=C(OC(=O)OCCCCOC(=O)C=C)C=C3)C(=C2)C)OCCCCOC(=O)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C37H36O14/c1-4-32(38)44-20-6-8-22-46-36(42)49-28-14-10-26(11-15-28)34(40)48-30-18-19-31(25(3)24-30)51-35(41)27-12-16-29(17-13-27)50-37(43)47-23-9-7-21-45-33(39)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKBUNGNDTCOGEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-(2-Methyl-1,4-phenylene) bis[4-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]benzoate] | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 176.26 Ų | RDKit |
| LogP | 6.483020000000007 | RDKit |
| 6.483 | RDKit | |
| Molar Refractivity | 178.71199999999953 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2432 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 704.210505832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 704.68 g/mol. Edit any field — others recompute live.
