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Molecule
5-Hydroxy-4-Octanone
CAS: 496-77-5 · C8H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496-77-5
- Molecular Formula
- C8H16O2
- Molecular Mass
- 144.21 g/mol
Identifiers
CAS Registry Number
496-77-5
SMILES
CCCC(=O)C(O)CCC
InChI Key
BVEYJWQCMOVMAR-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3
Names and Synonyms
- 5-Hydroxy-4-Octanone Systematic Name
- 4-Octanone, 5-hydroxy- Synonym
- 5-Hydroxy-4-octanone Synonym
- 5-Octanol-4-one Synonym
- Butyroin Synonym
- Octan-4-ol-5-one Synonym
- 4-Hydroxy-5-octanone Synonym
- (±)-Butyroin Synonym
- NSC 1479 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.21399999999997 g/mol | RDKit | |
| 144.214 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9160 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(CCC)C(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVEYJWQCMOVMAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | 5-Hydroxy-4-octanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5166 | RDKit |
| Molar Refractivity | 40.829800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 144.115029752 g/mol | RDKit |
| Boiling Point | 200-210 °C @ 10 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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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 144.21 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
