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Molecule
3,5,5-Trimethylhexanal
CAS: 5435-64-3 · C9H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5435-64-3
- Molecular Formula
- C9H18O
- Molecular Mass
- 142.24 g/mol
Identifiers
CAS Registry Number
5435-64-3
SMILES
CC(CC=O)CC(C)(C)C
InChI Key
WTPYRCJDOZVZON-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
Names and Synonyms
- 3,5,5-Trimethylhexanal Systematic Name
- NSC 21482 Synonym
- Hexanal, 3,5,5-trimethyl- Synonym
- 3,5,5-Trimethylhexanal Synonym
- 3,5,5-Trimethylcapronaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.24 g/mol | CAS Common Chemistry |
| 142.242 g/mol | RDKit | |
| Canonical SMILES | O=CCC(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTPYRCJDOZVZON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5,5-Trimethylhexanal | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6477000000000013 | RDKit |
| 2.6477 | RDKit | |
| Molar Refractivity | 43.917000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 142.135765196 g/mol | RDKit |
| Boiling Point | 82-83 °C @ 35 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 = 142.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O.
