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 Mass:
144.21 g/mol
Names and Synonyms:
5-Hydroxy-4-Octanone
4-Octanone, 5-hydroxy-
5-Hydroxy-4-octanone
5-Octanol-4-one
Butyroin
Octan-4-ol-5-one
4-Hydroxy-5-octanone
(±)-Butyroin
NSC 1479
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
Key Properties
Boiling Point
200-210 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
104-105 °C
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.21399999999997 g/mol | RDKit | |
| 144.115029752 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9160 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 200-210 °C @ Press: 10 Torr | 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 | RDKit |
