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4-(Decyloxy)Benzoic Acid
CAS: 5519-23-3 | C17H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5519-23-3
Molecular Formula:
C17H26O3
Molecular Mass:
278.39 g/mol
Names and Synonyms:
4-(Decyloxy)Benzoic Acid
Benzoic acid, 4-(decyloxy)-
Benzoic acid, p-(decyloxy)-
4-(Decyloxy)benzoic acid
p-(n-Decyloxy)benzoic acid
p-(Decyloxy)benzoic acid
4-(n-Decyloxy)benzoic acid
Identifiers:
SMILES:
CCCCCCCCCCOc1ccc(C(=O)O)cc1
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)
Key Properties
Melting Point
94-133 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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 | 278.39 g/mol | CAS Common Chemistry |
| 278.392 g/mol | RDKit | |
| 278.188194692 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 |
| Molar Refractivity | 81.50630000000005 | RDKit |
