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Molecule
3-Octen-2-One
CAS: 1669-44-9 · C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1669-44-9
- Molecular Formula
- C8H14O
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
1669-44-9
SMILES
CCCCC=CC(C)=O
InChI Key
ZCFOBLITZWHNNC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3
Names and Synonyms
- 3-Octen-2-One Systematic Name
- 3-Octen-2-one Synonym
- 1-Hexenyl methyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.19899999999997 g/mol | RDKit | |
| 126.199 g/mol | RDKit | |
| Name | 3-Octen-2-one | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCFOBLITZWHNNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3218000000000005 | RDKit |
| 2.3218 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 39.346000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 126.104465068 g/mol | RDKit |
| Boiling Point | 69-70 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 126.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O.
