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Molecule
4-(Decyloxy)Benzoic Acid
CAS: 5519-23-3 · C17H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5519-23-3
- Molecular Formula
- C17H26O3
- Molecular Mass
- 278.39 g/mol
Identifiers
CAS Registry Number
5519-23-3
SMILES
CCCCCCCCCCOc1ccc(C(=O)O)cc1
InChI Key
NZNICZRIRMGOFG-UHFFFAOYSA-N
InChI
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)
Names and Synonyms
- 4-(Decyloxy)Benzoic Acid Systematic Name
- Benzoic acid, 4-(decyloxy)- Synonym
- Benzoic acid, p-(decyloxy)- Synonym
- 4-(Decyloxy)benzoic acid Synonym
- p-(n-Decyloxy)benzoic acid Synonym
- p-(Decyloxy)benzoic acid Synonym
- 4-(n-Decyloxy)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.39 g/mol | CAS Common Chemistry |
| 278.392 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=NZNICZRIRMGOFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-133 °C | CAS Common Chemistry |
| Name | 4-(Decyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 4.9043000000000045 | RDKit |
| 4.9043 | RDKit | |
| Molar Refractivity | 81.50630000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 278.188194692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 278.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26O3.
