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3-(3-Methylphenyl)-2-Propenoic Acid
CAS: 3029-79-6 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3029-79-6
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
3-(3-Methylphenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(3-methylphenyl)-
Cinnamic acid, m-methyl-
3-(3-Methylphenyl)-2-propenoic acid
m-Methylcinnamic acid
3-Methylcinnamic acid
3-(3-Methylphenyl)acrylic acid
3-m-Tolylacrylic acid
Identifiers:
SMILES:
Cc1cccc(C=CC(=O)O)c1
InChI:
InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)
Key Properties
Melting Point
114-115 °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 | 162.19 g/mol | CAS Common Chemistry |
| 162.188 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JZINNAKNHHQBOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | 3-(3-Methylphenyl)-2-propenoic 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 | 2.0928199999999997 | RDKit |
| Molar Refractivity | 47.84880000000002 | RDKit |
