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7-(Bromomethyl)Pentadecane
CAS: 52997-43-0 | C16H33Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52997-43-0
Molecular Formula:
C16H33Br
Molecular Mass:
305.34 g/mol
Names and Synonyms:
7-(Bromomethyl)Pentadecane
Pentadecane, 7-(bromomethyl)-
7-(Bromomethyl)pentadecane
2-Hexyldecyl bromide
1-Bromo-2-hexyl-decane
2-Hexyl-1-bromodecane
Identifiers:
SMILES:
CCCCCCCCC(CBr)CCCCCC
InChI:
InChI=1S/C16H33Br/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16H,3-15H2,1-2H3
Key Properties
Boiling Point
114-118 °C @ Press: 0.5 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 | 305.34 g/mol | CAS Common Chemistry |
| 305.3440000000001 g/mol | RDKit | |
| 304.17656315600004 g/mol | RDKit | |
| Boiling Point | 114-118 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC(CCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H33Br/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16H,3-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWEKWRQKAHQYNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-(Bromomethyl)pentadecane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.718500000000007 | RDKit |
| Molar Refractivity | 84.03600000000007 | RDKit |
