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3,5,5-Trimethylhexanoyl Chloride
CAS: 36727-29-4 | C9H17ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36727-29-4
Molecular Formula:
C9H17ClO
Molecular Mass:
176.69 g/mol
Names and Synonyms:
3,5,5-Trimethylhexanoyl Chloride
Hexanoyl chloride, 3,5,5-trimethyl-
3,5,5-Trimethylhexanoyl chloride
3,5,5-Trimethylhexanoic acid chloride
Isononanoic acid chloride
2,4,4-Trimethylhexanoyl chloride
Identifiers:
SMILES:
CC(CC(=O)Cl)CC(C)(C)C
InChI:
InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
Key Properties
Boiling Point
188-190 °C @ Press: 760 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 | 176.69 g/mol | CAS Common Chemistry |
| 176.68699999999998 g/mol | RDKit | |
| 176.096792844 g/mol | RDKit | |
| Boiling Point | 188-190 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CC(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GEKPNPPFAYJZRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5,5-Trimethylhexanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.2142000000000017 | RDKit |
| Molar Refractivity | 48.71300000000003 | RDKit |
