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3,5,5-Trimethylhexanoic Acid
CAS: 3302-10-1 | C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3302-10-1
Molecular Formula:
C9H18O2
Molecular Mass:
158.24 g/mol
Names and Synonyms:
3,5,5-Trimethylhexanoic Acid
Hexanoic acid, 3,5,5-trimethyl-
3,5,5-Trimethylhexanoic acid
3,5,5-Trimethyl-n-hexanoic acid
3,5,5-Trimethylcaproic acid
Kyowanoic N
NSC 52185
Identifiers:
SMILES:
CC(CC(=O)O)CC(C)(C)C
InChI:
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
Key Properties
Boiling Point
80-85 °C @ Press: 3 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999996 g/mol | RDKit | |
| 158.130679816 g/mol | RDKit | |
| Boiling Point | 80-85 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 45.48880000000002 | RDKit |
