Back to Search
Molecule
3-Bromo-1,1-Dimethoxypropane
CAS: 36255-44-4 · C5H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36255-44-4
- Molecular Formula
- C5H11BrO2
- Molecular Mass
- 183.05 g/mol
Identifiers
CAS Registry Number
36255-44-4
SMILES
COC(CCBr)OC
InChI Key
ODZZAIFAQLODKN-UHFFFAOYSA-N
InChI
InChI=1S/C5H11BrO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3
Names and Synonyms
- 3-Bromo-1,1-Dimethoxypropane Systematic Name
- Propane, 3-bromo-1,1-dimethoxy- Synonym
- 3-Bromo-1,1-dimethoxypropane Synonym
- 3-Bromopropionaldehyde dimethylacetal Synonym
- 1-Bromo-3,3-dimethoxypropane Synonym
- 3-Bromopropanal dimethyl acetal Synonym
- 3,3-Dimethoxypropyl bromide Synonym
- 1,1-Dimethoxy-3-bromopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.05 g/mol | CAS Common Chemistry |
| 183.04500000000002 g/mol | RDKit | |
| 183.045 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.341 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCCC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11BrO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODZZAIFAQLODKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-1,1-dimethoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | 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 | 58-60 °C @ 17 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
Convert
Quick conversion
MW = 183.05 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11BrO2.
