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2,5-Dimethyl-3(2H)Furanone
CAS: 14400-67-0 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14400-67-0
Molecular Formula:
C6H8O2
Molecular Mass:
112.13 g/mol
Names and Synonyms:
2,5-Dimethyl-3(2H)Furanone
3(2H)-Furanone, 2,5-dimethyl-
2,5-Dimethyl-3(2H)-furanone
2,5-Dimethyl-2H-furan-3-one
2,3-Dihydro-2,5-dimethyl-3-furanone
2,5-Dimethyl-2,3-dihydrofuran-3-one
2,5-Dimethyl-3(2H)furanone
2,5-Dimethylfuran-3-one
Identifiers:
SMILES:
CC1=CC(=O)C(C)O1
InChI:
InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
Key Properties
Boiling Point
70-72 °C @ Press: 13 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 | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.052429496 g/mol | RDKit | |
| Boiling Point | 70-72 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASOSVCXGWPDUGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethyl-3(2H)furanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.878 | RDKit |
| Molar Refractivity | 29.31099999999999 | RDKit |
