Back to Search
Molecule
3-(4-Methylphenyl)Propionic Acid
CAS: 1505-50-6 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1505-50-6
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
1505-50-6
SMILES
Cc1ccc(CCC(=O)O)cc1
InChI Key
LDYGRLNSOKABMM-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
Names and Synonyms
- 3-(4-Methylphenyl)Propionic Acid Synonym
- Benzenepropanoic acid, 4-methyl- Synonym
- Hydrocinnamic acid, p-methyl- Synonym
- 4-Methylbenzenepropanoic acid Synonym
- 4-Methyl-β-phenylpropionic acid Synonym
- p-Methylhydrocinnamic acid Synonym
- 3-(4-Methylphenyl)propanoic acid Synonym
- 3-p-Tolylpropionic acid Synonym
- 3-(4-Methylphenyl)propionic acid Synonym
- 4-Methylbenzenepropionic acid Synonym
- NSC 512 Synonym
- 3-p-Tolylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20400000000004 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LDYGRLNSOKABMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | 3-(4-Methylphenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.01222 | RDKit |
| 2.0122 | RDKit | |
| 1.95 | chempirical lib | |
| Molar Refractivity | 47.135800000000025 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.
