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Molecule
4-Heptylbenzoic Acid
CAS: 38350-87-7 · C14H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38350-87-7
- Molecular Formula
- C14H20O2
- Molecular Mass
- 220.31 g/mol
Identifiers
CAS Registry Number
38350-87-7
SMILES
CCCCCCCc1ccc(C(=O)O)cc1
InChI Key
VSUKEWPHURLYTK-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
Names and Synonyms
- 4-Heptylbenzoic Acid Synonym
- Benzoic acid, 4-heptyl- Synonym
- 4-Heptylbenzoic acid Synonym
- p-Heptylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.31 g/mol | CAS Common Chemistry |
| 220.312 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VSUKEWPHURLYTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101.5 °C | CAS Common Chemistry |
| Name | 4-Heptylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.897700000000002 | RDKit |
| 3.8977 | RDKit | |
| 3.51 | chempirical lib | |
| Molar Refractivity | 65.86430000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 220.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 220.31 g/mol. Edit any field — others recompute live.
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