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Bourgeonal
CAS: 18127-01-0 | C13H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18127-01-0
Molecular Formula:
C13H18O
Molecular Mass:
190.29 g/mol
Names and Synonyms:
Bourgeonal
Benzenepropanal, 4-(1,1-dimethylethyl)-
Hydrocinnamaldehyde, p-tert-butyl-
4-(1,1-Dimethylethyl)benzenepropanal
p-tert-Butyldihydrocinnamaldehyde
3-(4-tert-Butylphenyl)propanal
Bourgeonal
3-(p-tert-Butylphenyl)propanal
Identifiers:
SMILES:
CC(C)(C)c1ccc(CCC=O)cc1
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
Key Properties
Boiling Point
112-114 °C @ Press: 2.5 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 | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.135765196 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bourgeonal | CAS Common Chemistry |
| Boiling Point | 112-114 °C @ Press: 2.5 Torr | 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 |
| Molar Refractivity | 59.527000000000044 | RDKit |
