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Molecule
(2E)-1-Bromo-6,6-Dimethyl-2-Hepten-4-Yne
CAS: 78629-21-7 · C9H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78629-21-7
- Molecular Formula
- C9H13Br
- Molecular Mass
- 201.11 g/mol
Identifiers
CAS Registry Number
78629-21-7
SMILES
CC(C)(C)C#C/C=C/CBr
InChI Key
OOLYZFSILFGXCC-GQCTYLIASA-N
InChI
InChI=1S/C9H13Br/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+
Names and Synonyms
- (2E)-1-Bromo-6,6-Dimethyl-2-Hepten-4-Yne Systematic Name
- 2-Hepten-4-yne, 1-bromo-6,6-dimethyl-, (2E)- Synonym
- 2-Hepten-4-yne, 1-bromo-6,6-dimethyl-, (E)- Synonym
- (2E)-1-Bromo-6,6-dimethyl-2-hepten-4-yne Synonym
- (E)-1-Bromo-6,6-dimethyl-2-hepten-4-yne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.11 g/mol | CAS Common Chemistry |
| 201.10699999999997 g/mol | RDKit | |
| 201.107 g/mol | RDKit | |
| Canonical SMILES | BrCC=CC#CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13Br/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=OOLYZFSILFGXCC-GQCTYLIASA-N | CAS Common Chemistry |
| Name | (2E)-1-Bromo-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 | 2.987000000000002 | RDKit |
| 2.987 | RDKit | |
| Molar Refractivity | 50.16500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 200.020062516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 201.11 g/mol. Edit any field — others recompute live.
