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3-Methyl-3-Penten-2-One
CAS: 565-62-8 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
565-62-8
Molecular Formula:
C6H10O
Molecular Mass:
98.15 g/mol
Names and Synonyms:
3-Methyl-3-Penten-2-One
3-Penten-2-one, 3-methyl-
3-Methyl-3-penten-2-one
2-Oxo-3-methyl-3-pentene
3-Methyl-2-penten-4-one
NSC 75836
Identifiers:
SMILES:
CC=C(C)C(C)=O
InChI:
InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3
Key Properties
Boiling Point
136-138 °C
CAS Common Chemistry
Melting Point
158-160 °C
CAS Common Chemistry
Density
0.87 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.14499999999998 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.874 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methyl-3-penten-2-one | CAS Common Chemistry |
| Boiling Point | 136-138 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(=CC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAMCMCQRTZKGDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | 3-Methyl-3-penten-2-one | 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 | 1.5416 | RDKit |
| Molar Refractivity | 30.111999999999988 | RDKit |
