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7-Bromo-1-Heptanol
CAS: 10160-24-4 | C7H15BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10160-24-4
Molecular Formula:
C7H15BrO
Molecular Mass:
195.10 g/mol
Names and Synonyms:
7-Bromo-1-Heptanol
1-Heptanol, 7-bromo-
7-Bromo-1-heptanol
7-Bromoheptanol
Identifiers:
SMILES:
OCCCCCCCBr
InChI:
InChI=1S/C7H15BrO/c8-6-4-2-1-3-5-7-9/h9H,1-7H2
Key Properties
Boiling Point
108 °C @ Press: 1 Torr
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 | 195.10 g/mol | CAS Common Chemistry |
| 195.10000000000002 g/mol | RDKit | |
| 194.0306272 g/mol | RDKit | |
| Boiling Point | 108 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C7H15BrO/c8-6-4-2-1-3-5-7-9/h9H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MMXRRNUXCHUHOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Bromo-1-heptanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3241000000000005 | RDKit |
| Molar Refractivity | 43.96480000000002 | RDKit |
