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Molecule
3-Methyl-3-Buten-2-One
CAS: 814-78-8 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 814-78-8
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
814-78-8
SMILES
C=C(C)C(C)=O
InChI Key
ZGHFDIIVVIFNPS-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.11799999999998 g/mol | RDKit | |
| 84.118 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8527 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 98 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(=C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGHFDIIVVIFNPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -54 °C | CAS Common Chemistry |
| Name | 3-Methyl-3-buten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.1515 | RDKit |
| 1.25 | chempirical lib | |
| Molar Refractivity | 25.49499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
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
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MW = 84.12 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
