Back to Search
4-Hexen-3-One
CAS: 2497-21-4 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2497-21-4
Molecular Formula:
C6H10O
Molecular Weight:
98.145 g/mol
Names and Synonyms:
4-Hexen-3-One
NSC 245483
Ethyl 1-propenyl ketone
2-Hexen-4-one
4-Hexen-3-one
Identifiers:
SMILES:
CC=CC(=O)CC
InChI:
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3
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
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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5416 | RDKit |
| molecular_mass | 98.15 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 138.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=CC)CC None | Legacy Database |
| cas-density | 0.8838 g/cm3 @ Temp: 14 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FEWIGMWODIRUJM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Hexen-3-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.111999999999988 | RDKit |
