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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
Names and Synonyms:
Geranyl Bromide
2,6-Octadiene, 1-bromo-3,7-dimethyl-, (2E)-
2,6-Octadiene, 1-bromo-3,7-dimethyl-, (E)-
(2E)-1-Bromo-3,7-dimethyl-2,6-octadiene
Geranyl bromide
trans-Geranyl bromide
(2E)-Geranyl bromide
(E)-1-Bromo-3,7-dimethyl-2,6-octadiene
(2E)-1-Bromo-3,7-dimethylocta-2,6-diene
(E)-1-Bromo-3,7-dimethylocta-2,6-diene
Identifiers:
SMILES:
CC(C)=CCC/C(C)=C/CBr
InChI:
InChI=1S/C10H17Br/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+
Key Properties
Boiling Point
45-46 °C @ Press: 0.05 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 | 217.15 g/mol | CAS Common Chemistry |
| 217.14999999999998 g/mol | RDKit | |
| 216.051362644 g/mol | RDKit | |
| Boiling Point | 45-46 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 56.21600000000004 | RDKit |
