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Molecule
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
Identifiers
CAS Registry Number
15872-44-3
SMILES
CCCCCCCCCCCOc1ccc(C(=O)O)cc1
InChI Key
NEJZHJHZOUISSH-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Undecyloxy)Benzoic Acid Synonym
- Benzoic acid, 4-(undecyloxy)- Synonym
- Benzoic acid, p-(undecyloxy)- Synonym
- 4-(Undecyloxy)benzoic acid Synonym
- p-n-Undecyloxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.42 g/mol | CAS Common Chemistry |
| 292.419 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 |
| 5.2944 | RDKit | |
| 4.78 | chempirical lib | |
| Molar Refractivity | 86.12330000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 292.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 292.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H28O3.
