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2-Phenyl-2-Butenal
CAS: 4411-89-6 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4411-89-6
Molecular Formula:
C10H10O
Molecular Mass:
146.19 g/mol
Names and Synonyms:
2-Phenyl-2-Butenal
Benzeneacetaldehyde, α-ethylidene-
Crotonaldehyde, 2-phenyl-
Crotonaldehyde, α-phenyl-
α-Ethylidenebenzeneacetaldehyde
α-Phenylcrotonaldehyde
2-Phenyl-2-butenal
2-Phenylcrotonaldehyde
Identifiers:
SMILES:
CC=C(C=O)c1ccccc1
InChI:
InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3
Key Properties
Boiling Point
117 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.05 g/cm³
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 | 146.19 g/mol | CAS Common Chemistry |
| 146.189 g/mol | RDKit | |
| 146.07316494 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.045 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 117 °C @ Press: 15 Torr | 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 | RDKit |
