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Molecule
4-Methoxyphenyl 4-[[6-[(1-Oxo-2-Propen-1-Yl)Oxy]Hexyl]Oxy]Benzoate
CAS: 82200-53-1 · C23H26O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82200-53-1
- Molecular Formula
- C23H26O6
- Molecular Mass
- 398.46 g/mol
Identifiers
CAS Registry Number
82200-53-1
SMILES
C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1
InChI Key
JWXYMBDCGNXXRO-UHFFFAOYSA-N
InChI
InChI=1S/C23H26O6/c1-3-22(24)28-17-7-5-4-6-16-27-20-10-8-18(9-11-20)23(25)29-21-14-12-19(26-2)13-15-21/h3,8-15H,1,4-7,16-17H2,2H3
Names and Synonyms
- 4-Methoxyphenyl 4-[[6-[(1-Oxo-2-Propen-1-Yl)Oxy]Hexyl]Oxy]Benzoate Synonym
- Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-, 4-methoxyphenyl ester Synonym
- Benzoic acid, 4-[[6-[(1-oxo-2-propenyl)oxy]hexyl]oxy]-, 4-methoxyphenyl ester Synonym
- 4-Methoxyphenyl 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate Synonym
- 4-Methoxyphenyl 4-[[6-(acryloyloxy)hexyl]oxy]benzoate Synonym
- HCM 021 Synonym
- RM 105 Synonym
- 4-Methoxyphenyl 4-(6-(1-oxo-2-propenyloxy)hexyloxy)benzoate Synonym
- RM 006 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.46 g/mol | CAS Common Chemistry |
| 398.4550000000001 g/mol | RDKit | |
| 398.455 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(OC)C=C2)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C23H26O6/c1-3-22(24)28-17-7-5-4-6-16-27-20-10-8-18(9-11-20)23(25)29-21-14-12-19(26-2)13-15-21/h3,8-15H,1,4-7,16-17H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JWXYMBDCGNXXRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxyphenyl 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 4.582800000000004 | RDKit |
| 4.5828 | RDKit | |
| Molar Refractivity | 109.51350000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 398.172938552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 398.46 g/mol. Edit any field — others recompute live.
