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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
Names and Synonyms:
11-Bromo-1-Undecanol
1-Undecanol, 11-bromo-
11-Bromo-1-undecanol
11-Bromoundecanyl alcohol
11-Bromoundecan-1-ol
11-Bromo-1-hydroxyundecane
1-Bromo-11-hydroxyundecane
ω-Bromoundecyl alcohol
1-Bromo-11-undecanol
NSC 4029
11-Bromoundecanol
Identifiers:
SMILES:
OCCCCCCCCCCCBr
InChI:
InChI=1S/C11H23BrO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2
Key Properties
Boiling Point
134-136 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
44-46 °C
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 | 251.21 g/mol | CAS Common Chemistry |
| 251.20799999999997 g/mol | RDKit | |
| 250.093227456 g/mol | RDKit | |
| Boiling Point | 134-136 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 62.43280000000005 | RDKit |
