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Molecule
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
Identifiers
CAS Registry Number
55362-80-6
SMILES
OCCCCCCCCCBr
InChI Key
USJDOLXCPFASNV-UHFFFAOYSA-N
InChI
InChI=1S/C9H19BrO/c10-8-6-4-2-1-3-5-7-9-11/h11H,1-9H2
Names and Synonyms
- 9-Bromononanol Systematic Name
- 1-Nonanol, 9-bromo- Synonym
- 9-Bromo-1-nonanol Synonym
- 9-Bromononanol Synonym
- 1-Hydroxy-9-bromononane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.15 g/mol | CAS Common Chemistry |
| 223.154 g/mol | RDKit | |
| 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 |
| 3.1043 | RDKit | |
| Molar Refractivity | 53.19880000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 222.061927328 g/mol | RDKit |
| Boiling Point | 125-126 °C @ 2 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 = 223.15 g/mol. Edit any field — others recompute live.
