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Cyclamen Aldehyde
CAS: 103-95-7 | C13H18O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
103-95-7
Molecular Formula:
C13H18O
Molecular Mass:
190.29 g/mol
Names and Synonyms:
Cyclamen Aldehyde
Benzenepropanal, α-methyl-4-(1-methylethyl)-
Hydrocinnamaldehyde, p-isopropyl-α-methyl-
α-Methyl-4-(1-methylethyl)benzenepropanal
Cyclamal
p-Isopropyl-α-methylhydrocinnamaldehyde
α-Methyl-p-isopropylhydrocinnamaldehyde
2-Methyl-3-(p-isopropylphenyl)propionaldehyde
Cyclamen aldehyde
3-p-Cumenyl-2-methylpropionaldehyde
3-(p-Isopropylphenyl)-2-methylpropionaldehyde
4-Isopropyl-α-methylhydrocinnamic aldehyde
3-(4-Isopropylphenyl)-2-methylpropanal
Cymal
2-Methyl-3-(4-isopropylphenyl)propionaldehyde
Cyclosal perfume
Cyclosal
3-(4-Isopropylphenyl)isobutyraldehyde
2-Methyl-3-(p-isopropylphenyl)propanal
2-Methyl-3-(4-isopropylphenyl)propanal
2-Methyl-3-[4-(propan-2-yl)phenyl]propanal
2-Methyl-3-(4-propan-2-ylphenyl)propanal
Identifiers:
SMILES:
CC(C=O)Cc1ccc(C(C)C)cc1
InChI:
InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
Key Properties
Boiling Point
133-137 °C @ Press: 9 Torr
CAS Common Chemistry
Density
0.95 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 | 190.29 g/mol | CAS Common Chemistry |
| 190.286 g/mol | RDKit | |
| 190.135765196 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9502 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclamen_aldehyde | CAS Common Chemistry |
| Boiling Point | 133-137 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)CC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFNVDHOSLNRHNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclamen aldehyde | 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 | 3.1875000000000018 | RDKit |
| Molar Refractivity | 59.463000000000044 | RDKit |
