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Molecule
2-Ethylhexyl Bromide
CAS: 18908-66-2 · C8H17Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18908-66-2
- Molecular Formula
- C8H17Br
- Molecular Mass
- 193.13 g/mol
Identifiers
CAS Registry Number
18908-66-2
SMILES
CCCCC(CC)CBr
InChI Key
NZWIYPLSXWYKLH-UHFFFAOYSA-N
InChI
InChI=1S/C8H17Br/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
Names and Synonyms
- 2-Ethylhexyl Bromide Systematic Name
- Heptane, 3-(bromomethyl)- Synonym
- 3-(Bromomethyl)heptane Synonym
- 2-Ethylhexyl bromide Synonym
- 1-Bromo-2-ethylhexane Synonym
- 2-Ethyl-1-hexyl bromide Synonym
- 1-Bromoiso-octane Synonym
- 2-Ethyl-1-bromohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.13 g/mol | CAS Common Chemistry |
| 193.128 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1197 g/cm3 @ 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 |
| 3.5977 | RDKit | |
| Molar Refractivity | 47.10000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 192.051362644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 193.13 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17Br.
