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5-Hexen-2-One
CAS: 109-49-9 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-49-9
Molecular Formula:
C6H10O
Molecular Mass:
98.15 g/mol
Names and Synonyms:
5-Hexen-2-One
5-Hexen-2-one
Allylacetone
1-Hexen-5-one
5-Hexen-1-one
5-Oxo-1-hexene
NSC 6973
3-Butenyl methyl ketone
Identifiers:
SMILES:
C=CCCC(C)=O
InChI:
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
Key Properties
Boiling Point
129.5 °C
CAS Common Chemistry
Density
0.86 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 | 0.86 g/cm³ | CAS Common Chemistry |
| 0.856 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 129.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNDVGJZUHCKENF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Hexen-2-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5416 | RDKit |
| Molar Refractivity | 30.111999999999988 | RDKit |
