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Molecule
4-Methylcinnamic Acid
CAS: 1866-39-3 · C10H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1866-39-3
- Molecular Formula
- C10H10O2
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
1866-39-3
SMILES
Cc1ccc(C=CC(=O)O)cc1
InChI Key
RURHILYUWQEGOS-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)
Names and Synonyms
- 4-Methylcinnamic Acid Systematic Name
- 2-Propenoic acid, 3-(4-methylphenyl)- Synonym
- Cinnamic acid, p-methyl- Synonym
- 3-(4-Methylphenyl)-2-propenoic acid Synonym
- p-Methylcinnamic acid Synonym
- 4-Methylcinnamic acid Synonym
- 3-(p-Tolyl)acrylic acid Synonym
- 3-(4-Methylphenyl)propenoic acid Synonym
- 3-(4-Tolyl)acrylic acid Synonym
- NSC 66272 Synonym
- 3-(4-Methylphenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.18800000000002 g/mol | RDKit | |
| 162.188 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 |
| 2.0928 | RDKit | |
| Molar Refractivity | 47.84880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 162.06807956 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
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MW = 162.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O2.
