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Molecule
Geranyl Bromide
CAS: 6138-90-5 · C10H17Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6138-90-5
- Molecular Formula
- C10H17Br
- Molecular Mass
- 217.15 g/mol
Identifiers
CAS Registry Number
6138-90-5
SMILES
CC(C)=CCC/C(C)=C/CBr
InChI Key
JSCUZAYKVZXKQE-JXMROGBWSA-N
InChI
InChI=1S/C10H17Br/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+
Names and Synonyms
- Geranyl Bromide Common Name
- 2,6-Octadiene, 1-bromo-3,7-dimethyl-, (2E)- Synonym
- 2,6-Octadiene, 1-bromo-3,7-dimethyl-, (E)- Synonym
- (2E)-1-Bromo-3,7-dimethyl-2,6-octadiene Synonym
- Geranyl bromide Synonym
- trans-Geranyl bromide Synonym
- (2E)-Geranyl bromide Synonym
- (E)-1-Bromo-3,7-dimethyl-2,6-octadiene Synonym
- (2E)-1-Bromo-3,7-dimethylocta-2,6-diene Synonym
- (E)-1-Bromo-3,7-dimethylocta-2,6-diene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.15 g/mol | CAS Common Chemistry |
| 217.14999999999998 g/mol | RDKit | |
| Canonical SMILES | BrCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17Br/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=JSCUZAYKVZXKQE-JXMROGBWSA-N | CAS Common Chemistry |
| Name | Geranyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.074000000000003 | RDKit |
| 4.074 | RDKit | |
| 4.19 | chempirical lib | |
| Molar Refractivity | 56.21600000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 216.051362644 g/mol | RDKit |
| Boiling Point | 45-46 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 217.15 g/mol. Edit any field — others recompute live.
