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Molecule
Bourgeonal
CAS: 18127-01-0 · C13H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18127-01-0
- Molecular Formula
- C13H18O
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
18127-01-0
SMILES
CC(C)(C)c1ccc(CCC=O)cc1
InChI Key
FZJUFJKVIYFBSY-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
Names and Synonyms
- Bourgeonal Synonym
- Benzenepropanal, 4-(1,1-dimethylethyl)- Synonym
- Hydrocinnamaldehyde, p-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)benzenepropanal Synonym
- p-tert-Butyldihydrocinnamaldehyde Synonym
- 3-(4-tert-Butylphenyl)propanal Synonym
- Bourgeonal Synonym
- 3-(p-tert-Butylphenyl)propanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.286 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bourgeonal | CAS Common Chemistry |
| Canonical SMILES | O=CCCC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZJUFJKVIYFBSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bourgeonal | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.1156000000000024 | RDKit |
| 3.1156 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 59.527000000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 190.135765196 g/mol | RDKit |
| Boiling Point | 112-114 °C @ 2.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O.
