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3-Methyl-3-Buten-2-One
CAS: 814-78-8 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
814-78-8
Molecular Formula:
C5H8O
Molecular Weight:
84.11799999999998 g/mol
Names and Synonyms:
3-Methyl-3-Buten-2-One
Synonym
3-Buten-2-one, 3-methyl-
Synonym
3-Methyl-3-buten-2-one
Synonym
Isopropenyl methyl ketone
Synonym
2-Methyl-1-buten-3-one
Synonym
Methyl isopropenyl ketone
Synonym
3-Methylene-2-butanone
Synonym
Propen-2-yl methyl ketone
Synonym
NSC 24150
Synonym
Identifiers:
SMILES:
C=C(C)C(C)=O
InChI:
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.11799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1515 | RDKit |
| molecular_mass | 84.12 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 98 °C None | Legacy Database |
| cas-canonical-smile | O=C(C(=C)C)C None | Legacy Database |
| cas-density | 0.8527 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZGHFDIIVVIFNPS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-3-buten-2-one None | Legacy Database |
| cas-melting-point | -54 °C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.49499999999999 | RDKit |