Back to Search
Molecule
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
Identifiers
CAS Registry Number
36727-29-4
SMILES
CC(CC(=O)Cl)CC(C)(C)C
InChI Key
GEKPNPPFAYJZRD-UHFFFAOYSA-N
InChI
InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
Names and Synonyms
- 3,5,5-Trimethylhexanoyl Chloride Systematic Name
- Hexanoyl chloride, 3,5,5-trimethyl- Synonym
- 3,5,5-Trimethylhexanoyl chloride Synonym
- 3,5,5-Trimethylhexanoic acid chloride Synonym
- Isononanoic acid chloride Synonym
- 2,4,4-Trimethylhexanoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.69 g/mol | CAS Common Chemistry |
| 176.68699999999998 g/mol | RDKit | |
| 176.687 g/mol | RDKit | |
| 176.684 g/mol | chempirical lib | |
| 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 |
| 3.2142 | RDKit | |
| Molar Refractivity | 48.71300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 176.096792844 g/mol | RDKit |
| Boiling Point | 188-190 °C @ 760 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
Convert
Quick conversion
MW = 176.69 g/mol. Edit any field — others recompute live.
