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1-Bromo-2,2-Dimethoxypropane
CAS: 126-38-5 | C5H11BrO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
126-38-5
Molecular Formula:
C5H11BrO2
Molecular Mass:
183.05 g/mol
Names and Synonyms:
1-Bromo-2,2-Dimethoxypropane
Bromoacetone dimethyl ketal
Propane, 1-bromo-2,2-dimethoxy-
2-Propanone, bromo-, dimethyl acetal
1-Bromo-2,2-dimethoxypropane
Identifiers:
SMILES:
COC(C)(CBr)OC
InChI:
InChI=1S/C5H11BrO2/c1-5(4-6,7-2)8-3/h4H2,1-3H3
Key Properties
Boiling Point
81-83 °C @ Press: 70 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 | 183.05 g/mol | CAS Common Chemistry |
| 183.045 g/mol | RDKit | |
| 181.994241692 g/mol | RDKit | |
| Canonical SMILES | BrCC(OC)(OC)C | CAS Common Chemistry |
| Boiling Point | 81-83 °C @ Press: 70 Torr | CAS Common Chemistry |
| InChI | InChI=1S/C5H11BrO2/c1-5(4-6,7-2)8-3/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGTITUFGCGGICE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,2-dimethoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.3903 | RDKit |
| Molar Refractivity | 36.217 | RDKit |
