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Molecule
7-(Bromomethyl)Pentadecane
CAS: 52997-43-0 · C16H33Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52997-43-0
- Molecular Formula
- C16H33Br
- Molecular Mass
- 305.34 g/mol
Identifiers
CAS Registry Number
52997-43-0
SMILES
CCCCCCCCC(CBr)CCCCCC
InChI Key
RWEKWRQKAHQYNE-UHFFFAOYSA-N
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
Names and Synonyms
- 7-(Bromomethyl)Pentadecane Synonym
- Pentadecane, 7-(bromomethyl)- Synonym
- 7-(Bromomethyl)pentadecane Synonym
- 2-Hexyldecyl bromide Synonym
- 1-Bromo-2-hexyl-decane Synonym
- 2-Hexyl-1-bromodecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.34 g/mol | CAS Common Chemistry |
| 305.3440000000001 g/mol | RDKit | |
| 305.344 g/mol | RDKit | |
| 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 |
| 6.7185 | RDKit | |
| 7.25 | chempirical lib | |
| Molar Refractivity | 84.03600000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 304.17656315600004 g/mol | RDKit |
| Boiling Point | 114-118 °C @ 0.5 Torr | CAS Common Chemistry |
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 = 305.34 g/mol. Edit any field — others recompute live.
