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Molecule
(±)-2,6-Dimethyl-5-Heptenal
CAS: 106-72-9 · C9H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-72-9
- Molecular Formula
- C9H16O
- Molecular Mass
- 140.23 g/mol
Identifiers
CAS Registry Number
106-72-9
SMILES
CC(C)=CCCC(C)C=O
InChI Key
YGFGZTXGYTUXBA-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
Names and Synonyms
- (±)-2,6-Dimethyl-5-Heptenal Synonym
- 5-Heptenal, 2,6-dimethyl- Synonym
- 2,6-Dimethyl-5-heptenal Synonym
- Melonal Synonym
- 2,6-Dimethyl-5-hepten-1-al Synonym
- (±)-2,6-Dimethyl-5-heptenal Synonym
- NSC 78450 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| Canonical SMILES | O=CC(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGFGZTXGYTUXBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-2,6-Dimethyl-5-heptenal | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.567800000000001 | RDKit |
| 2.5678 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 43.89300000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 140.120115132 g/mol | RDKit |
| Boiling Point | 70-75 °C @ 15 Torr | CAS Common Chemistry |
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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MW = 140.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O.
