Back to Search
5-Hydroxy-4-Octanone
CAS: 496-77-5 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-77-5
Molecular Formula:
C8H16O2
Molecular Weight:
144.21399999999997 g/mol
Names and Synonyms:
5-Hydroxy-4-Octanone
NSC 1479
(±)-Butyroin
4-Hydroxy-5-octanone
Octan-4-ol-5-one
Butyroin
5-Octanol-4-one
5-Hydroxy-4-octanone
4-Octanone, 5-hydroxy-
Identifiers:
SMILES:
CCCC(=O)C(O)CCC
InChI:
InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.21 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 200-210 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(CCC)C(O)CCC None | Legacy Database |
| cas-density | 0.9160 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BVEYJWQCMOVMAR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 104-105 °C None | Legacy Database |
| cas-name | 5-Hydroxy-4-octanone None | Legacy Database |
| LogP | 1.5166 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.21399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.115029752 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.829800000000006 | RDKit |
