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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
Names and Synonyms:
3-(4-Methylphenyl)Propionic Acid
Benzenepropanoic acid, 4-methyl-
Hydrocinnamic acid, p-methyl-
4-Methylbenzenepropanoic acid
4-Methyl-β-phenylpropionic acid
p-Methylhydrocinnamic acid
3-(4-Methylphenyl)propanoic acid
3-p-Tolylpropionic acid
3-(4-Methylphenyl)propionic acid
4-Methylbenzenepropionic acid
NSC 512
3-p-Tolylpropanoic acid
Identifiers:
SMILES:
Cc1ccc(CCC(=O)O)cc1
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)
Key Properties
Melting Point
117-118 °C
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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20400000000004 g/mol | RDKit | |
| 164.083729624 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 |
| Molar Refractivity | 47.135800000000025 | RDKit |
