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Molecule
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
Identifiers
CAS Registry Number
83883-26-5
SMILES
C=CC(=O)OCCCCCCOc1ccc(C(=O)O)cc1
InChI Key
FLPSQLAEXYKMGQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-[[6-[(1-Oxo-2-Propen-1-Yl)Oxy]Hexyl]Oxy]Benzoic Acid Synonym
- Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]- Synonym
- Benzoic acid, 4-[[6-[(1-oxo-2-propenyl)oxy]hexyl]oxy]- Synonym
- 4-[[6-[(1-Oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoic acid Synonym
- 4-[[6-(Acryloyloxy)hexyl]oxy]benzoic acid Synonym
- 4-(ω-Acryloyloxyhexyloxy)benzoic acid Synonym
- 4-(Acryloyloxyhexyloxy)benzoic acid Synonym
- 4-(6-Acryloyloxyhex-1-yloxy)benzoic acid Synonym
- 4-[[6-(Acryloxy)hexyl]oxy]benzoic acid Synonym
- 6OBA Synonym
- 4-(6-Acryloylhex-1-yloxy)benzoic acid Synonym
- 4-(6-Propenoyloxyhexyloxy)benzoic acid Synonym
- 4-(6′-Acryloyloxyhexyloxy)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.33 g/mol | CAS Common Chemistry |
| 292.33099999999996 g/mol | RDKit | |
| 292.331 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 |
| 3.0532 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 78.52030000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 292.13107374000003 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 |
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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 = 292.33 g/mol. Edit any field — others recompute live.
