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Α-Methylcinnamic Acid
CAS: 1199-77-5 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1199-77-5
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
Α-Methylcinnamic Acid
2-Propenoic acid, 2-methyl-3-phenyl-
Cinnamic acid, α-methyl-
2-Methyl-3-phenyl-2-propenoic acid
α-Methylcinnamic acid
NSC 401113
3-Phenyl-2-methyl-2-propenoic acid
2-Methyl-3-phenylacrylicacid
Identifiers:
SMILES:
CC(=Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
Key Properties
Boiling Point
225-230 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
79-81 °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 |
| 162.18799999999996 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Boiling Point | 225-230 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XNCRUNXWPDJHGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-81 °C | CAS Common Chemistry |
| Name | α-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 | 2.1744999999999997 | RDKit |
| Molar Refractivity | 47.72880000000002 | RDKit |
