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Molecule
4-(Heptyloxy)Benzoic Acid
CAS: 15872-42-1 · C14H20O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15872-42-1
- Molecular Formula
- C14H20O3
- Molecular Mass
- 236.31 g/mol
Identifiers
CAS Registry Number
15872-42-1
SMILES
CCCCCCCOc1ccc(C(=O)O)cc1
InChI Key
ZRVIYEJYXIDATJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)
Names and Synonyms
- 4-(Heptyloxy)Benzoic Acid Synonym
- Benzoic acid, 4-(heptyloxy)- Synonym
- Benzoic acid, p-(heptyloxy)- Synonym
- 4-(Heptyloxy)benzoic acid Synonym
- p-(Heptyloxy)benzoic acid Synonym
- p-Heptoxybenzoic acid Synonym
- 4-n-Heptyloxybenzoic acid Synonym
- p-(n-Heptyloxy)benzoic acid Synonym
- p-(n-Heptoxy)benzoic acid Synonym
- NSC 73158 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.31 g/mol | CAS Common Chemistry |
| 236.311 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZRVIYEJYXIDATJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-95 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-(Heptyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.7340000000000018 | RDKit |
| 3.734 | RDKit | |
| Molar Refractivity | 67.65530000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 236.1412445 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 236.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20O3.
