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5-Methyl-3-Hexen-2-One
CAS: 5166-53-0 | C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5166-53-0
Molecular Formula:
C7H12O
Molecular Mass:
112.17 g/mol
Names and Synonyms:
5-Methyl-3-Hexen-2-One
3-Hexen-2-one, 5-methyl-
5-Methyl-3-hexen-2-one
2-Oxo-5-methylhex-3-ene
5-Methyl-3-hexene-2-one
Identifiers:
SMILES:
CC(=O)C=CC(C)C
InChI:
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3
Key Properties
Boiling Point
156 °C @ Press: 757 Torr
CAS Common Chemistry
Density
0.85 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 | 112.17 g/mol | CAS Common Chemistry |
| 112.17199999999998 g/mol | RDKit | |
| 112.088815004 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8484 g/cm3 @ Temp: 18.5 °C | CAS Common Chemistry | |
| Boiling Point | 156 °C @ Press: 757 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYMKNYVCXUEFJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-3-hexen-2-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7875999999999999 | RDKit |
| Molar Refractivity | 34.65899999999999 | RDKit |
