Back to Search
1-Bromohexadecane
CAS: 112-82-3 | C16H33Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-82-3
Molecular Formula:
C16H33Br
Molecular Mass:
305.34 g/mol
Names and Synonyms:
1-Bromohexadecane
n-Hexadecyl bromide
1-Hexadecyl bromide
Palmityl bromide
NSC 4193
Hexadecane, 1-bromo-
1-Bromohexadecane
Hexadecyl bromide
Cetyl bromide
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCBr
InChI:
InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
Key Properties
Boiling Point
336 °C
CAS Common Chemistry
Melting Point
18 °C
CAS Common Chemistry
Density
1.00 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 | 305.34 g/mol | CAS Common Chemistry |
| 305.34399999999994 g/mol | RDKit | |
| 304.17656315600004 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.000 g/cm3 @ Temp: 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 |
| Molar Refractivity | 84.10600000000007 | RDKit |
