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Molecule
4-Methyl-2-Phenyl-2-Pentenal
CAS: 26643-91-4 · C12H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26643-91-4
- Molecular Formula
- C12H14O
- Molecular Mass
- 174.24 g/mol
Identifiers
CAS Registry Number
26643-91-4
SMILES
CC(C)C=C(C=O)c1ccccc1
InChI Key
ULRYRAHIBWLZKC-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3
Names and Synonyms
- 4-Methyl-2-Phenyl-2-Pentenal Synonym
- Benzeneacetaldehyde, α-(2-methylpropylidene)- Synonym
- 2-Pentenal, 4-methyl-2-phenyl- Synonym
- α-(2-Methylpropylidene)benzeneacetaldehyde Synonym
- 4-Methyl-2-phenyl-2-pentenal Synonym
- 2-Phenyl-4-methylpent-2-enal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.243 g/mol | RDKit | |
| Canonical SMILES | O=CC(=CC(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULRYRAHIBWLZKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-2-phenyl-2-pentenal | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.924900000000001 | RDKit |
| 2.9249 | RDKit | |
| 2.66 | chempirical lib | |
| Molar Refractivity | 55.32100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 174.104465068 g/mol | RDKit |
| Boiling Point | 82-87 °C @ 0.7 Torr | CAS Common Chemistry |
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 = 174.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O.
