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Molecule
1-Chloro-6,6-Dimethyl-2-Hepten-4-Yne
CAS: 126764-17-8 · C9H13Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126764-17-8
- Molecular Formula
- C9H13Cl
- Molecular Mass
- 156.66 g/mol
Identifiers
CAS Registry Number
126764-17-8
SMILES
CC(C)(C)C#CC=CCCl
InChI Key
ZIXABMZBMHDFEZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3
Names and Synonyms
- 1-Chloro-6,6-Dimethyl-2-Hepten-4-Yne Synonym
- 2-Hepten-4-yne, 1-chloro-6,6-dimethyl- Synonym
- 1-Chloro-6,6-dimethyl-2-hepten-4-yne Synonym
- 1-Chloro-6,6-dimethyl-2-heptene-4-yne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.66 g/mol | CAS Common Chemistry |
| 156.65599999999998 g/mol | RDKit | |
| 156.656 g/mol | RDKit | |
| 156.653 g/mol | chempirical lib | |
| Canonical SMILES | ClCC=CC#CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIXABMZBMHDFEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-6,6-dimethyl-2-hepten-4-yne | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8309000000000015 | RDKit |
| 2.8309 | RDKit | |
| Molar Refractivity | 47.09100000000003 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 156.070578096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 156.66 g/mol. Edit any field — others recompute live.
