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Molecule
4-(Dodecyloxy)Benzoic Acid
CAS: 2312-15-4 · C19H30O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2312-15-4
- Molecular Formula
- C19H30O3
- Molecular Mass
- 306.45 g/mol
Identifiers
CAS Registry Number
2312-15-4
SMILES
CCCCCCCCCCCCOc1ccc(C(=O)O)cc1
InChI Key
ALQLYJHDBAKLBB-UHFFFAOYSA-N
InChI
InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)
Names and Synonyms
- 4-(Dodecyloxy)Benzoic Acid Systematic Name
- NSC 411 Synonym
- Benzoic acid, 4-(dodecyloxy)- Synonym
- Benzoic acid, p-(dodecyloxy)- Synonym
- 4-(Dodecyloxy)benzoic acid Synonym
- p-(Dodecyloxy)benzoic acid Synonym
- 4-(n-Dodecyloxy)benzoic acid Synonym
- p-n-Dodecyloxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.45 g/mol | CAS Common Chemistry |
| 306.44599999999997 g/mol | RDKit | |
| 306.446 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCCCCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=ALQLYJHDBAKLBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 4-(Dodecyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.684500000000005 | RDKit |
| 5.6845 | RDKit | |
| 5.17 | chempirical lib | |
| Molar Refractivity | 90.74030000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 306.21949481999997 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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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.
External Resources
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MW = 306.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H30O3.
