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Molecule
5-Hexen-2-One
CAS: 109-49-9 · C6H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-49-9
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
109-49-9
SMILES
C=CCCC(C)=O
InChI Key
RNDVGJZUHCKENF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
Names and Synonyms
- 5-Hexen-2-One Synonym
- 5-Hexen-2-one Synonym
- Allylacetone Synonym
- 1-Hexen-5-one Synonym
- 5-Hexen-1-one Synonym
- 5-Oxo-1-hexene Synonym
- NSC 6973 Synonym
- 3-Butenyl methyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.14499999999998 g/mol | RDKit | |
| 98.145 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.856 g/cm3 @ 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 |
| 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
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.
External Resources
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MW = 98.15 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
