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4-[[6-[(1-Oxo-2-Propen-1-Yl)Oxy]Hexyl]Oxy]Benzoic Acid
CAS: 83883-26-5 | C16H20O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
83883-26-5
Molecular Formula:
C16H20O5
Molecular Mass:
292.33 g/mol
Names and Synonyms:
4-[[6-[(1-Oxo-2-Propen-1-Yl)Oxy]Hexyl]Oxy]Benzoic Acid
Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-
Benzoic acid, 4-[[6-[(1-oxo-2-propenyl)oxy]hexyl]oxy]-
4-[[6-[(1-Oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoic acid
4-[[6-(Acryloyloxy)hexyl]oxy]benzoic acid
4-(ω-Acryloyloxyhexyloxy)benzoic acid
4-(Acryloyloxyhexyloxy)benzoic acid
4-(6-Acryloyloxyhex-1-yloxy)benzoic acid
4-[[6-(Acryloxy)hexyl]oxy]benzoic acid
6OBA
4-(6-Acryloylhex-1-yloxy)benzoic acid
4-(6-Propenoyloxyhexyloxy)benzoic acid
4-(6′-Acryloyloxyhexyloxy)benzoic acid
Identifiers:
SMILES:
C=CC(=O)OCCCCCCOc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C16H20O5/c1-2-15(17)21-12-6-4-3-5-11-20-14-9-7-13(8-10-14)16(18)19/h2,7-10H,1,3-6,11-12H2,(H,18,19)
Key Properties
Melting Point
92-93 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.33 g/mol | CAS Common Chemistry |
| 292.33099999999996 g/mol | RDKit | |
| 292.13107374000003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCOC1=CC=C(C=C1)C(=O)O)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20O5/c1-2-15(17)21-12-6-4-3-5-11-20-14-9-7-13(8-10-14)16(18)19/h2,7-10H,1,3-6,11-12H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=FLPSQLAEXYKMGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-[[6-[(1-Oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83 Ų | RDKit |
| LogP | 3.0532000000000012 | RDKit |
| Molar Refractivity | 78.52030000000005 | RDKit |
