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4-Ethylbenzoic Acid
CAS: 619-64-7 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-64-7
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
4-Ethylbenzoic Acid
Benzoic acid, 4-ethyl-
Benzoic acid, p-ethyl-
4-Ethylbenzoic acid
p-Ethylbenzoic acid
NSC 59888
Identifiers:
SMILES:
CCc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
Key Properties
Boiling Point
74-76 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
112-113 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9961 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 74-76 °C @ Press: 8 Torr | 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 | RDKit |
