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Molecule
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 Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
2497-21-4
SMILES
CC=CC(=O)CC
InChI Key
FEWIGMWODIRUJM-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3
Names and Synonyms
- 4-Hexen-3-One Systematic Name
- 4-Hexen-3-one Synonym
- 2-Hexen-4-one Synonym
- Ethyl 1-propenyl ketone Synonym
- NSC 245483 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 | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8838 g/cm3 @ 14 °C | CAS Common Chemistry | |
| Boiling Point | 138.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FEWIGMWODIRUJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hexen-3-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.5416 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
