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4-(Heptyloxy)Benzoic Acid
CAS: 15872-42-1 | C14H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15872-42-1
Molecular Formula:
C14H20O3
Molecular Mass:
236.31 g/mol
Names and Synonyms:
4-(Heptyloxy)Benzoic Acid
Benzoic acid, 4-(heptyloxy)-
Benzoic acid, p-(heptyloxy)-
4-(Heptyloxy)benzoic acid
p-(Heptyloxy)benzoic acid
p-Heptoxybenzoic acid
4-n-Heptyloxybenzoic acid
p-(n-Heptyloxy)benzoic acid
p-(n-Heptoxy)benzoic acid
NSC 73158
Identifiers:
SMILES:
CCCCCCCOc1ccc(C(=O)O)cc1
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)
Key Properties
Melting Point
92-95 °C @ Solvent: Ethanol
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 | 236.31 g/mol | CAS Common Chemistry |
| 236.311 g/mol | RDKit | |
| 236.1412445 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 |
| Molar Refractivity | 67.65530000000004 | RDKit |
