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Molecule
1,1′-(2-Methyl-1,4-Phenylene) Bis[4-[[6-[(1-Oxo-2-Propen-1-Yl)Oxy]Hexyl]Oxy]Benzoate]
CAS: 125248-71-7 · C39H44O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125248-71-7
- Molecular Formula
- C39H44O10
- Molecular Mass
- 672.77 g/mol
Identifiers
CAS Registry Number
125248-71-7
SMILES
C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C)c2)cc1
InChI Key
FQCKIWWAEIOPSD-UHFFFAOYSA-N
InChI
InChI=1S/C39H44O10/c1-4-36(40)46-26-12-8-6-10-24-44-32-18-14-30(15-19-32)38(42)48-34-22-23-35(29(3)28-34)49-39(43)31-16-20-33(21-17-31)45-25-11-7-9-13-27-47-37(41)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3
Names and Synonyms
- 1,1′-(2-Methyl-1,4-Phenylene) Bis[4-[[6-[(1-Oxo-2-Propen-1-Yl)Oxy]Hexyl]Oxy]Benzoate] Systematic Name
- Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-, 1,1′-(2-methyl-1,4-phenylene) ester Synonym
- Benzoic acid, 4-[[6-[(1-oxo-2-propenyl)oxy]hexyl]oxy]-, 2-methyl-1,4-phenylene ester Synonym
- 1,1′-(2-Methyl-1,4-phenylene) bis[4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate] Synonym
- C 6M Synonym
- 1,4-Di[4-(6-acryloyloxyhexyloxy)benzoyloxy]-2-methylbenzene Synonym
- Methylhydroquinone bis(4-(6-acryloyloxyhexyloxy) benzoic acid) ester Synonym
- RM 82 Synonym
- RM 82 (monomer) Synonym
- HCM 009 Synonym
- [3-Methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate Synonym
- 1,4-Bis-[4-(6-acryloyloxyhexyloxy)benzoyloxy]-2-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 672.77 g/mol | CAS Common Chemistry |
| 672.7710000000003 g/mol | RDKit | |
| 672.771 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(OC(=O)C3=CC=C(OCCCCCCOC(=O)C=C)C=C3)C(=C2)C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C39H44O10/c1-4-36(40)46-26-12-8-6-10-24-44-32-18-14-30(15-19-32)38(42)48-34-22-23-35(29(3)28-34)49-39(43)31-16-20-33(21-17-31)45-25-11-7-9-13-27-47-37(41)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FQCKIWWAEIOPSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-(2-Methyl-1,4-phenylene) bis[4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate] | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 123.66 Ų | RDKit |
| LogP | 7.770220000000009 | RDKit |
| 7.7702 | RDKit | |
| Molar Refractivity | 184.21799999999945 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 672.293447608 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 = 672.77 g/mol. Edit any field — others recompute live.
