Back to Search
Molecule
4-Isopropylbenzoic Acid
CAS: 536-66-3 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 536-66-3
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
536-66-3
SMILES
CC(C)c1ccc(C(=O)O)cc1
InChI Key
CKMXAIVXVKGGFM-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
Names and Synonyms
- 4-Isopropylbenzoic Acid Synonym
- Benzoic acid, 4-(1-methylethyl)- Synonym
- Benzoic acid, p-isopropyl- Synonym
- 4-(1-Methylethyl)benzoic acid Synonym
- Cumic acid Synonym
- Cuminic acid Synonym
- 4-Isopropylbenzoic acid Synonym
- p-Isopropylbenzoic acid Synonym
- NSC 1907 Synonym
- NSC 20083 Synonym
- 4-(Propan-2-yl)benzoic acid Synonym
- Cumate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.5 °C | CAS Common Chemistry |
| Name | 4-Isopropylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.5082000000000004 | RDKit |
| 2.5082 | RDKit | |
| Molar Refractivity | 47.490300000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 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
Convert
Quick conversion
MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
