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Molecule
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
Identifiers
CAS Registry Number
122-03-2
SMILES
CC(C)c1ccc(C=O)cc1
InChI Key
WTWBUQJHJGUZCY-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
Names and Synonyms
- Cuminaldehyde Common Name
- Benzaldehyde, 4-(1-methylethyl)- Synonym
- Benzaldehyde, p-isopropyl- Synonym
- 4-(1-Methylethyl)benzaldehyde Synonym
- Cumaldehyde Synonym
- Cumic aldehyde Synonym
- Cuminal Synonym
- Cuminic aldehyde Synonym
- p-Isopropylbenzaldehyde Synonym
- Cuminaldehyde Synonym
- 4-Isopropylbenzaldehyde Synonym
- Cuminyl aldehyde Synonym
- p-Cumic aldehyde Synonym
- p-Isopropylbenzenecarboxaldehyde Synonym
- NSC 4886 Synonym
- 4-Isopropylphenylcarboxaldehyde Synonym
- 4-(Propan-2-yl)benzaldehyde Synonym
- 4-i-Propylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.205 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9799 g/cm3 @ 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 |
| 2.6225 | RDKit | |
| Molar Refractivity | 45.91850000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 148.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 148.20 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
