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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
Names and Synonyms:
3-Bromo-1,1-Dimethoxypropane
Propane, 3-bromo-1,1-dimethoxy-
3-Bromo-1,1-dimethoxypropane
3-Bromopropionaldehyde dimethylacetal
1-Bromo-3,3-dimethoxypropane
3-Bromopropanal dimethyl acetal
3,3-Dimethoxypropyl bromide
1,1-Dimethoxy-3-bromopropane
Identifiers:
SMILES:
COC(CCBr)OC
InChI:
InChI=1S/C5H11BrO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
58-60 °C @ Press: 17 Torr
CAS Common Chemistry
Density
1.34 g/cm³
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 |
| 183.04500000000002 g/mol | RDKit | |
| 181.994241692 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.341 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 58-60 °C @ Press: 17 Torr | 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 | RDKit |
