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Molecule
10-Bromo-1-Decanol
CAS: 53463-68-6 · C10H21BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53463-68-6
- Molecular Formula
- C10H21BrO
- Molecular Mass
- 237.18 g/mol
Identifiers
CAS Registry Number
53463-68-6
SMILES
OCCCCCCCCCCBr
InChI Key
LGZMUUBPTDRQQM-UHFFFAOYSA-N
InChI
InChI=1S/C10H21BrO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-10H2
Names and Synonyms
- 10-Bromo-1-Decanol Synonym
- 1-Decanol, 10-bromo- Synonym
- 10-Bromo-1-decanol Synonym
- 10-Bromodecanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.18 g/mol | CAS Common Chemistry |
| 237.18099999999998 g/mol | RDKit | |
| 237.181 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H21BrO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LGZMUUBPTDRQQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 10-Bromo-1-decanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.4944000000000024 | RDKit |
| 3.4944 | RDKit | |
| Molar Refractivity | 57.815800000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 236.077577392 g/mol | RDKit |
| Boiling Point | 166-169 °C @ 10 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 = 237.18 g/mol. Edit any field — others recompute live.
