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5-Hydroxy-2-Pentanone
CAS: 1071-73-4 | C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1071-73-4
Molecular Formula:
C5H10O2
Molecular Weight:
102.133 g/mol
Names and Synonyms:
5-Hydroxy-2-Pentanone
2-Pentanone, 5-hydroxy-
5-Hydroxy-2-pentanone
γ-Acetopropanol
3-Acetyl-1-propanol
γ-Acetylpropyl alcohol
3-Acetopropanol
3-Acetylpropanol
γ-Acetopropyl alcohol
4-Oxo-1-pentanol
NSC 19158
NSC 33940
5-Hydroxy-n-pentan-2-one
Identifiers:
SMILES:
CC(=O)CCCO
InChI:
InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.133 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.34790000000000004 | RDKit |
| molecular_mass | 102.13 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 209 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)CCCO None | Legacy Database |
| cas-density | 1.007 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JSHPTIGHEWEXRW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Hydroxy-2-pentanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.000799999999987 | RDKit |
