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Molecule
Homofuraneol
CAS: 27538-10-9 · C7H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27538-10-9
- Molecular Formula
- C7H10O3
- Molecular Mass
- 142.15 g/mol
Identifiers
CAS Registry Number
27538-10-9
SMILES
CCC1OC(C)=C(O)C1=O
InChI Key
GWCRPYGYVRXVLI-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3
Names and Synonyms
- Homofuraneol Common Name
- 3(2H)-Furanone, 2-ethyl-4-hydroxy-5-methyl- Synonym
- 2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanone Synonym
- 4-Hydroxy-2-ethyl-5-methyl-2,3-dihydrofuran-3-one Synonym
- 2-Methyl-5-ethyl-4,5-dihydrofuran-3-ol-4-one Synonym
- 4-Hydroxy-5-methyl-2-ethyl-2,3-dihydrofuran-3-one Synonym
- 4-Hydroxy-2-ethyl-5-methyl-3(2H)-furanone Synonym
- 2-Methyl-3-hydroxy-5-ethylfuran-4-one Synonym
- Homofuraneol Synonym
- HEMF Synonym
- 2-Ethyl-4-hydroxy-5-methylfuran-3-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=C1C(O)=C(OC1CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWCRPYGYVRXVLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Homofuraneol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.1538 | RDKit |
| 1.2 | chempirical lib | |
| Molar Refractivity | 35.499799999999986 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 | 103 °C @ 15 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.
