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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 Weight:
251.20799999999997 g/mol
Names and Synonyms:
11-Bromo-1-Undecanol
11-Bromoundecanol
1-Bromo-11-undecanol
11-Bromo-1-hydroxyundecane
11-Bromoundecanyl alcohol
NSC 4029
1-Bromo-11-hydroxyundecane
ω-Bromoundecyl alcohol
11-Bromoundecan-1-ol
11-Bromo-1-undecanol
1-Undecanol, 11-bromo-
Identifiers:
SMILES:
OCCCCCCCCCCCBr
InChI:
InChI=1S/C11H23BrO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 251.20799999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 250.093227456 g/mol | RDKit |
| Heavy | Heavy Atom Count | 13 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 10 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Physical Properties | LogP | 3.8845000000000036 | RDKit |
| molecular_mass | 251.21 g/mol | Legacy Database | |
| cas-boiling-point | 134-136 °C @ Press: 0.3 Torr | Legacy Database | |
| cas-canonical-smile | BrCCCCCCCCCCCO | Legacy Database | |
| cas-inchi | InChI=1S/C11H23BrO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2 | Legacy Database | |
| cas-inchi-key | InChIKey=XFGANBYCJWQYBI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 44-46 °C | Legacy Database | |
| cas-name | 11-Bromo-1-undecanol | Legacy Database | |
| Molar | Molar Refractivity | 62.43280000000005 | RDKit |
