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Molecule
2-Phenyl-2-Butenal
CAS: 4411-89-6 · C10H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4411-89-6
- Molecular Formula
- C10H10O
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
4411-89-6
SMILES
CC=C(C=O)c1ccccc1
InChI Key
DYAOGZLLMZQVHY-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3
Names and Synonyms
- 2-Phenyl-2-Butenal Synonym
- Benzeneacetaldehyde, α-ethylidene- Synonym
- Crotonaldehyde, 2-phenyl- Synonym
- Crotonaldehyde, α-phenyl- Synonym
- α-Ethylidenebenzeneacetaldehyde Synonym
- α-Phenylcrotonaldehyde Synonym
- 2-Phenyl-2-butenal Synonym
- 2-Phenylcrotonaldehyde 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 |
| 1.045 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC(=CC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DYAOGZLLMZQVHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phenyl-2-butenal | 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 |
| Boiling Point | 117 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 146.19 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O.
