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Molecule
5-Methyl-2-Phenyl-2-Hexenal
CAS: 21834-92-4 · C13H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21834-92-4
- Molecular Formula
- C13H16O
- Molecular Mass
- 188.27 g/mol
Identifiers
CAS Registry Number
21834-92-4
SMILES
CC(C)CC=C(C=O)c1ccccc1
InChI Key
YURDCJXYOLERLO-UHFFFAOYSA-N
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
Names and Synonyms
- 5-Methyl-2-Phenyl-2-Hexenal Synonym
- Benzeneacetaldehyde, α-(3-methylbutylidene)- Synonym
- 2-Hexenal, 5-methyl-2-phenyl- Synonym
- α-(3-Methylbutylidene)benzeneacetaldehyde Synonym
- 5-Methyl-2-phenyl-2-hexenal Synonym
- 2-Phenyl-5-methylhex-2-enal Synonym
- Cocal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.27 g/mol | 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 |
| 3.315 | RDKit | |
| 3.05 | chempirical lib | |
| Molar Refractivity | 59.93800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 188.120115132 g/mol | RDKit |
| Boiling Point | 96-100 °C @ 0.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 188.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O.
