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Cuminaldehyde
CAS: 122-03-2 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-03-2
Molecular Formula:
C10H12O
Molecular Mass:
148.20 g/mol
Names and Synonyms:
Cuminaldehyde
Benzaldehyde, 4-(1-methylethyl)-
Benzaldehyde, p-isopropyl-
4-(1-Methylethyl)benzaldehyde
Cumaldehyde
Cumic aldehyde
Cuminal
Cuminic aldehyde
p-Isopropylbenzaldehyde
Cuminaldehyde
4-Isopropylbenzaldehyde
Cuminyl aldehyde
p-Cumic aldehyde
p-Isopropylbenzenecarboxaldehyde
NSC 4886
4-Isopropylphenylcarboxaldehyde
4-(Propan-2-yl)benzaldehyde
4-i-Propylbenzaldehyde
Identifiers:
SMILES:
CC(C)c1ccc(C=O)cc1
InChI:
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
Key Properties
Boiling Point
235.5 °C
CAS Common Chemistry
Melting Point
97 °C
CAS Common Chemistry
Density
0.98 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 | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.088815004 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9799 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cuminaldehyde | CAS Common Chemistry |
| Boiling Point | 235.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTWBUQJHJGUZCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | Cuminaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6225000000000014 | RDKit |
| Molar Refractivity | 45.91850000000003 | RDKit |
