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5-Hydroxy-4-Propyl-2(5H)-Furanone
CAS: 78920-10-2 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78920-10-2
Molecular Formula:
C7H10O3
Molecular Mass:
142.15 g/mol
Names and Synonyms:
5-Hydroxy-4-Propyl-2(5H)-Furanone
2(5H)-Furanone, 5-hydroxy-4-propyl-
5-Hydroxy-4-propyl-2(5H)-furanone
5-Hydroxy-4-propyl-5H-furan-2-one
2-Hydroxy-3-propyl-2H-furan-5-one
Identifiers:
SMILES:
CCCC1=CC(=O)OC1O
InChI:
InChI=1S/C7H10O3/c1-2-3-5-4-6(8)10-7(5)9/h4,7,9H,2-3H2,1H3
Key Properties
Boiling Point
115 °C @ Press: 0.01 Torr
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 | 142.15 g/mol | CAS Common Chemistry |
| 142.15399999999997 g/mol | RDKit | |
| 142.06299418 g/mol | RDKit | |
| Boiling Point | 115 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(O)C(=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-2-3-5-4-6(8)10-7(5)9/h4,7,9H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQMCGGGTJKNIMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Hydroxy-4-propyl-2(5H)-furanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.5881000000000001 | RDKit |
| Molar Refractivity | 35.0898 | RDKit |
