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(±)-2,6-Dimethyl-5-Heptenal
CAS: 106-72-9 | C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-72-9
Molecular Formula:
C9H16O
Molecular Weight:
140.226 g/mol
Names and Synonyms:
(±)-2,6-Dimethyl-5-Heptenal
5-Heptenal, 2,6-dimethyl-
2,6-Dimethyl-5-heptenal
Melonal
2,6-Dimethyl-5-hepten-1-al
(±)-2,6-Dimethyl-5-heptenal
NSC 78450
Identifiers:
SMILES:
CC(C)=CCCC(C)C=O
InChI:
InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.23 g/mol | Legacy Database |
| cas-boiling-point | 70-75 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=CC(C)CCC=C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YGFGZTXGYTUXBA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (±)-2,6-Dimethyl-5-heptenal None | Legacy Database |
| LogP | 2.567800000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.226 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.120115132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.89300000000002 | RDKit |
