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Molecule
5-Hydroxy-4-Propyl-2(5H)-Furanone
CAS: 78920-10-2 · C7H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78920-10-2
- Molecular Formula
- C7H10O3
- Molecular Mass
- 142.15 g/mol
Identifiers
CAS Registry Number
78920-10-2
SMILES
CCCC1=CC(=O)OC1O
InChI Key
KQMCGGGTJKNIMC-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O3/c1-2-3-5-4-6(8)10-7(5)9/h4,7,9H,2-3H2,1H3
Names and Synonyms
- 5-Hydroxy-4-Propyl-2(5H)-Furanone Systematic Name
- 2(5H)-Furanone, 5-hydroxy-4-propyl- Synonym
- 5-Hydroxy-4-propyl-2(5H)-furanone Synonym
- 5-Hydroxy-4-propyl-5H-furan-2-one Synonym
- 2-Hydroxy-3-propyl-2H-furan-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.15 g/mol | CAS Common Chemistry |
| 142.15399999999997 g/mol | RDKit | |
| 142.154 g/mol | RDKit | |
| 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 |
| 0.5881 | RDKit | |
| Molar Refractivity | 35.0898 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 142.06299418 g/mol | RDKit |
| Boiling Point | 115 °C @ 0.01 Torr | CAS Common Chemistry |
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 = 142.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O3.
