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Mesityl Oxide
CAS: 141-79-7 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-79-7
Molecular Formula:
C6H10O
Molecular Weight:
98.145 g/mol
Names and Synonyms:
Mesityl Oxide
3-Penten-2-one, 4-methyl-
4-Methyl-3-penten-2-one
Isobutenyl methyl ketone
Isopropylideneacetone
Mesityl oxide
Methyl isobutenyl ketone
2-Methyl-2-penten-4-one
4-Methyl-3-pentene-2-one
Methyl 2-methyl-1-propenyl ketone
Methyl 2,2-dimethylvinyl ketone
2-Methyl-4-oxo-2-pentene
2,2-Dimethylvinyl methyl ketone
NSC 38717
Identifiers:
SMILES:
CC(=O)C=C(C)C
InChI:
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 98.15 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Mesityl_oxide None | Legacy Database |
| cas-boiling-point | 130 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=C(C)C)C None | Legacy Database |
| cas-density | 0.8592 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SHOJXDKTYKFBRD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -52.9 °C None | Legacy Database |
| cas-name | Mesityl oxide None | Legacy Database |
| wikipedia-name | Mesityl oxide None | Legacy Database |
| LogP | 1.5415999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.145 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.111999999999988 | RDKit |
