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Α-Methylcinnamaldehyde
CAS: 101-39-3 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101-39-3
- Molecular Formula
- C10H10O
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
101-39-3
SMILES
CC(C=O)=Cc1ccccc1
InChI Key
VLUMOWNVWOXZAU-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3
Names and Synonyms
- Α-Methylcinnamaldehyde Synonym
- 2-Propenal, 2-methyl-3-phenyl- Synonym
- Cinnamaldehyde, α-methyl- Synonym
- 2-Methyl-3-phenyl-2-propenal Synonym
- α-Methylcinnamaldehyde Synonym
- α-Methylcinnamic aldehyde Synonym
- 2-Methyl-3-phenylacrolein Synonym
- 2-Methyl-3-phenylacrylaldehyde Synonym
- NSC 22283 Synonym
- NSC 49286 Synonym
- 2-Methylcinnamic aldehyde Synonym
- 2-Methyl-3-phenylpropenal Synonym
- Methylcinnamaldehyde Synonym
- 2-Methyl-3-phenyl-2-propen-1-al Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.189 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0538 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 251.6 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(=CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLUMOWNVWOXZAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Methylcinnamaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2888 | RDKit |
| Molar Refractivity | 46.157000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 146.07316494 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
Related
Related molecules
Other compounds with formula C10H10O.
