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Molecule
11-Bromo-1-Undecanol
CAS: 1611-56-9 · C11H23BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1611-56-9
- Molecular Formula
- C11H23BrO
- Molecular Mass
- 251.21 g/mol
Identifiers
CAS Registry Number
1611-56-9
SMILES
OCCCCCCCCCCCBr
InChI Key
XFGANBYCJWQYBI-UHFFFAOYSA-N
InChI
InChI=1S/C11H23BrO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2
Names and Synonyms
- 11-Bromo-1-Undecanol Systematic Name
- 1-Undecanol, 11-bromo- Synonym
- 11-Bromo-1-undecanol Synonym
- 11-Bromoundecanyl alcohol Synonym
- 11-Bromoundecan-1-ol Synonym
- 11-Bromo-1-hydroxyundecane Synonym
- 1-Bromo-11-hydroxyundecane Synonym
- ω-Bromoundecyl alcohol Synonym
- 1-Bromo-11-undecanol Synonym
- NSC 4029 Synonym
- 11-Bromoundecanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.21 g/mol | CAS Common Chemistry |
| 251.20799999999997 g/mol | RDKit | |
| 251.208 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C11H23BrO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XFGANBYCJWQYBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-46 °C | CAS Common Chemistry |
| Name | 11-Bromo-1-undecanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.8845000000000036 | RDKit |
| 3.8845 | RDKit | |
| Molar Refractivity | 62.43280000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 250.093227456 g/mol | RDKit |
| Boiling Point | 134-136 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 251.21 g/mol. Edit any field — others recompute live.
