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9-Bromononanol
CAS: 55362-80-6 | C9H19BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55362-80-6
Molecular Formula:
C9H19BrO
Molecular Mass:
223.15 g/mol
Names and Synonyms:
9-Bromononanol
1-Nonanol, 9-bromo-
9-Bromo-1-nonanol
9-Bromononanol
1-Hydroxy-9-bromononane
Identifiers:
SMILES:
OCCCCCCCCCBr
InChI:
InChI=1S/C9H19BrO/c10-8-6-4-2-1-3-5-7-9-11/h11H,1-9H2
Key Properties
Boiling Point
125-126 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
33.5 °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 | 223.15 g/mol | CAS Common Chemistry |
| 223.154 g/mol | RDKit | |
| 222.061927328 g/mol | RDKit | |
| Boiling Point | 125-126 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H19BrO/c10-8-6-4-2-1-3-5-7-9-11/h11H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=USJDOLXCPFASNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33.5 °C | CAS Common Chemistry |
| Name | 9-Bromononanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.104300000000001 | RDKit |
| Molar Refractivity | 53.19880000000004 | RDKit |
