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Molecule
1-Bromohexadecane
CAS: 112-82-3 · C16H33Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-82-3
- Molecular Formula
- C16H33Br
- Molecular Mass
- 305.34 g/mol
Identifiers
CAS Registry Number
112-82-3
SMILES
CCCCCCCCCCCCCCCCBr
InChI Key
HNTGIJLWHDPAFN-UHFFFAOYSA-N
InChI
InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
Names and Synonyms
- 1-Bromohexadecane Synonym
- n-Hexadecyl bromide Synonym
- 1-Hexadecyl bromide Synonym
- Palmityl bromide Synonym
- NSC 4193 Synonym
- Hexadecane, 1-bromo- Synonym
- 1-Bromohexadecane Synonym
- Hexadecyl bromide Synonym
- Cetyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.34 g/mol | CAS Common Chemistry |
| 305.34399999999994 g/mol | RDKit | |
| 305.344 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.000 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 336 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNTGIJLWHDPAFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | 1-Bromohexadecane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.862600000000007 | RDKit |
| 6.8626 | RDKit | |
| 7.25 | chempirical lib | |
| Molar Refractivity | 84.10600000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 304.17656315600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 305.34 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H33Br.
