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4-(Undecyloxy)Benzoic Acid
CAS: 15872-44-3 | C18H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15872-44-3
Molecular Formula:
C18H28O3
Molecular Mass:
292.42 g/mol
Names and Synonyms:
4-(Undecyloxy)Benzoic Acid
Benzoic acid, 4-(undecyloxy)-
Benzoic acid, p-(undecyloxy)-
4-(Undecyloxy)benzoic acid
p-n-Undecyloxybenzoic acid
Identifiers:
SMILES:
CCCCCCCCCCCOc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20)
Key Properties
Melting Point
121 °C (polymorph)
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 | 292.42 g/mol | CAS Common Chemistry |
| 292.419 g/mol | RDKit | |
| 292.20384475599997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCCCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=NEJZHJHZOUISSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C (polymorph) | CAS Common Chemistry |
| Name | 4-(Undecyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.294400000000005 | RDKit |
| Molar Refractivity | 86.12330000000006 | RDKit |
