Back to Search
4-Methylcinnamic Acid
CAS: 1866-39-3 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1866-39-3
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
4-Methylcinnamic Acid
2-Propenoic acid, 3-(4-methylphenyl)-
Cinnamic acid, p-methyl-
3-(4-Methylphenyl)-2-propenoic acid
p-Methylcinnamic acid
4-Methylcinnamic acid
3-(p-Tolyl)acrylic acid
3-(4-Methylphenyl)propenoic acid
3-(4-Tolyl)acrylic acid
NSC 66272
3-(4-Methylphenyl)acrylic acid
Identifiers:
SMILES:
Cc1ccc(C=CC(=O)O)cc1
InChI:
InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)
Key Properties
Melting Point
198-199 °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 |
| 162.18800000000002 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RURHILYUWQEGOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C | CAS Common Chemistry |
| Name | 4-Methylcinnamic 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 | 2.09282 | RDKit |
| Molar Refractivity | 47.84880000000002 | RDKit |
