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Molecule
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 Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
141-79-7
SMILES
CC(=O)C=C(C)C
InChI Key
SHOJXDKTYKFBRD-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
Names and Synonyms
- Mesityl Oxide Synonym
- 3-Penten-2-one, 4-methyl- Synonym
- 4-Methyl-3-penten-2-one Synonym
- Isobutenyl methyl ketone Synonym
- Isopropylideneacetone Synonym
- Mesityl oxide Synonym
- Methyl isobutenyl ketone Synonym
- 2-Methyl-2-penten-4-one Synonym
- 4-Methyl-3-pentene-2-one Synonym
- Methyl 2-methyl-1-propenyl ketone Synonym
- Methyl 2,2-dimethylvinyl ketone Synonym
- 2-Methyl-4-oxo-2-pentene Synonym
- 2,2-Dimethylvinyl methyl ketone Synonym
- NSC 38717 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8592 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mesityl_oxide | CAS Common Chemistry |
| Canonical SMILES | O=C(C=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHOJXDKTYKFBRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -52.9 °C | CAS Common Chemistry |
| Name | Mesityl oxide | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.5415999999999999 | RDKit |
| 1.5416 | RDKit | |
| 1.64 | chempirical lib | |
| Molar Refractivity | 30.111999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 98.07316494 g/mol | RDKit |
| Boiling Point | 130 °C @ 760 Torr | CAS Common Chemistry |
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 = 98.15 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
