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Molecule
3,5,5-Trimethylhexanoic Acid
CAS: 3302-10-1 · C9H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3302-10-1
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
3302-10-1
SMILES
CC(CC(=O)O)CC(C)(C)C
InChI Key
OILUAKBAMVLXGF-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
Names and Synonyms
- 3,5,5-Trimethylhexanoic Acid Systematic Name
- Hexanoic acid, 3,5,5-trimethyl- Synonym
- 3,5,5-Trimethylhexanoic acid Synonym
- 3,5,5-Trimethyl-n-hexanoic acid Synonym
- 3,5,5-Trimethylcaproic acid Synonym
- Kyowanoic N Synonym
- NSC 52185 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999996 g/mol | RDKit | |
| 158.241 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OILUAKBAMVLXGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5,5-Trimethylhexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.533400000000001 | RDKit |
| 2.5334 | RDKit | |
| Molar Refractivity | 45.48880000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 158.130679816 g/mol | RDKit |
| Boiling Point | 80-85 °C @ 3 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 = 158.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
