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Molecule
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
Identifiers
CAS Registry Number
126-38-5
SMILES
COC(C)(CBr)OC
InChI Key
SGTITUFGCGGICE-UHFFFAOYSA-N
InChI
InChI=1S/C5H11BrO2/c1-5(4-6,7-2)8-3/h4H2,1-3H3
Names and Synonyms
- 1-Bromo-2,2-Dimethoxypropane Systematic Name
- Bromoacetone dimethyl ketal Synonym
- Propane, 1-bromo-2,2-dimethoxy- Synonym
- 2-Propanone, bromo-, dimethyl acetal Synonym
- 1-Bromo-2,2-dimethoxypropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.05 g/mol | CAS Common Chemistry |
| 183.045 g/mol | RDKit | |
| Canonical SMILES | BrCC(OC)(OC)C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 181.994241692 g/mol | RDKit |
| Boiling Point | 81-83 °C @ 70 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 183.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11BrO2.
