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5-Methyl-2-Phenyl-2-Hexenal
CAS: 21834-92-4 | C13H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21834-92-4
Molecular Formula:
C13H16O
Molecular Mass:
188.27 g/mol
Names and Synonyms:
5-Methyl-2-Phenyl-2-Hexenal
Benzeneacetaldehyde, α-(3-methylbutylidene)-
2-Hexenal, 5-methyl-2-phenyl-
α-(3-Methylbutylidene)benzeneacetaldehyde
5-Methyl-2-phenyl-2-hexenal
2-Phenyl-5-methylhex-2-enal
Cocal
Identifiers:
SMILES:
CC(C)CC=C(C=O)c1ccccc1
InChI:
InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
Key Properties
Boiling Point
96-100 °C @ Press: 0.7 Torr
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 | 188.27 g/mol | CAS Common Chemistry |
| 188.120115132 g/mol | RDKit | |
| Boiling Point | 96-100 °C @ Press: 0.7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC(=CCC(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YURDCJXYOLERLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-2-phenyl-2-hexenal | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.315000000000002 | RDKit |
| Molar Refractivity | 59.93800000000004 | RDKit |
