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3,5,5-Trimethylhexanal
CAS: 5435-64-3 | C9H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5435-64-3
Molecular Formula:
C9H18O
Molecular Weight:
142.242 g/mol
Names and Synonyms:
3,5,5-Trimethylhexanal
3,5,5-Trimethylcapronaldehyde
3,5,5-Trimethylhexanal
Hexanal, 3,5,5-trimethyl-
NSC 21482
Identifiers:
SMILES:
CC(CC=O)CC(C)(C)C
InChI:
InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
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 | 142.24 g/mol | Legacy Database |
| cas-boiling-point | 82-83 °C @ Press: 35 Torr None | Legacy Database |
| cas-canonical-smile | O=CCC(C)CC(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WTPYRCJDOZVZON-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,5,5-Trimethylhexanal None | Legacy Database |
| LogP | 2.6477000000000013 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.242 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.135765196 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 | 3 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 | 43.917000000000016 | RDKit |
