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Molecule
4-Ethylbenzoic Acid
CAS: 619-64-7 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-64-7
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
619-64-7
SMILES
CCc1ccc(C(=O)O)cc1
InChI Key
ZQVKTHRQIXSMGY-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
Names and Synonyms
- 4-Ethylbenzoic Acid Synonym
- Benzoic acid, 4-ethyl- Synonym
- Benzoic acid, p-ethyl- Synonym
- 4-Ethylbenzoic acid Synonym
- p-Ethylbenzoic acid Synonym
- NSC 59888 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9961 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQVKTHRQIXSMGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 4-Ethylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9472 | RDKit |
| Molar Refractivity | 42.77930000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
| Boiling Point | 74-76 °C @ 8 Torr | CAS Common Chemistry |
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 = 150.18 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
