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Molecule
5-Hydroxy-2-Pentanone
CAS: 1071-73-4 · C5H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1071-73-4
- Molecular Formula
- C5H10O2
- Molecular Mass
- 102.13 g/mol
Identifiers
CAS Registry Number
1071-73-4
SMILES
CC(=O)CCCO
InChI Key
JSHPTIGHEWEXRW-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
Names and Synonyms
- 5-Hydroxy-2-Pentanone Synonym
- 2-Pentanone, 5-hydroxy- Synonym
- 5-Hydroxy-2-pentanone Synonym
- γ-Acetopropanol Synonym
- 3-Acetyl-1-propanol Synonym
- γ-Acetylpropyl alcohol Synonym
- 3-Acetopropanol Synonym
- 3-Acetylpropanol Synonym
- γ-Acetopropyl alcohol Synonym
- 4-Oxo-1-pentanol Synonym
- NSC 19158 Synonym
- NSC 33940 Synonym
- 5-Hydroxy-n-pentan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.13 g/mol | CAS Common Chemistry |
| 102.133 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.007 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Boiling Point | 209 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSHPTIGHEWEXRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Hydroxy-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.34790000000000004 | RDKit |
| 0.3479 | RDKit | |
| Molar Refractivity | 27.000799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 102.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 102.13 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2.
