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Molecule
Octyloxybenzoic Acid
CAS: 2493-84-7 · C15H22O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2493-84-7
- Molecular Formula
- C15H22O3
- Molecular Mass
- 250.34 g/mol
Identifiers
CAS Registry Number
2493-84-7
SMILES
CCCCCCCCOc1ccc(C(=O)O)cc1
InChI Key
IALWCYFULVHLEC-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3,(H,16,17)
Names and Synonyms
- Octyloxybenzoic Acid Synonym
- Benzoic acid, 4-(octyloxy)- Synonym
- Benzoic acid, p-(octyloxy)- Synonym
- 4-(Octyloxy)benzoic acid Synonym
- p-(n-Octyloxy)benzoic acid Synonym
- p-(Octyloxy)benzoic acid Synonym
- p-Octoxybenzoic acid Synonym
- 4-n-Octyloxybenzoic acid Synonym
- p-(n-Octoxy)benzoic acid Synonym
- Octyloxybenzoic acid Synonym
- NSC 142138 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.33800000000002 g/mol | RDKit | |
| 250.338 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=IALWCYFULVHLEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100.9 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Octyloxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 4.124100000000003 | RDKit |
| 4.1241 | RDKit | |
| Molar Refractivity | 72.27230000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 250.156894564 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 |
|---|
200 ppm
180
160
140
120
100
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60
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 = 250.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O3.
