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2-Ethylhexyl Bromide
CAS: 18908-66-2 | C8H17Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18908-66-2
Molecular Formula:
C8H17Br
Molecular Mass:
193.13 g/mol
Names and Synonyms:
2-Ethylhexyl Bromide
Heptane, 3-(bromomethyl)-
3-(Bromomethyl)heptane
2-Ethylhexyl bromide
1-Bromo-2-ethylhexane
2-Ethyl-1-hexyl bromide
1-Bromoiso-octane
2-Ethyl-1-bromohexane
Identifiers:
SMILES:
CCCCC(CC)CBr
InChI:
InChI=1S/C8H17Br/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
Key Properties
Boiling Point
93-98 °C
CAS Common Chemistry
Melting Point
158-160 °C @ Solvent: Ethanol
CAS Common Chemistry
Density
1.12 g/cm³
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 | 193.13 g/mol | CAS Common Chemistry |
| 193.128 g/mol | RDKit | |
| 192.051362644 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1197 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 93-98 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17Br/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZWIYPLSXWYKLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Ethylhexyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5977000000000023 | RDKit |
| Molar Refractivity | 47.10000000000003 | RDKit |
