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Bromomethyl Ethyl Ketone
CAS: 816-40-0 | C4H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
816-40-0
Molecular Formula:
C4H7BrO
Molecular Weight:
151.003 g/mol
Names and Synonyms:
Bromomethyl Ethyl Ketone
2-Butanone, 1-bromo-
1-Bromo-2-butanone
Bromomethyl ethyl ketone
2-Oxobutyl bromide
Identifiers:
SMILES:
CCC(=O)CBr
InChI:
InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.00 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Bromomethyl_ethyl_ketone | Legacy Database | |
| cas-boiling-point | 105 °C | Legacy Database | |
| cas-canonical-smile | O=C(CBr)CC | Legacy Database | |
| cas-inchi | InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=CCXQVBSQUQCEEO-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-Bromo-2-butanone | Legacy Database | |
| wikipedia-name | Bromomethyl ethyl ketone | Legacy Database | |
| LogP | 1.3604 | RDKit | |
| Molecular | Molecular Weight | 151.003 g/mol | RDKit |
| Exact | Exact Molecular Weight | 149.968026944 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 29.091999999999988 | RDKit |
