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4,5-Dihydro-2,5-Dimethyl-4-Oxo-3-Furanyl Butanoate
CAS: 114099-96-6 | C10H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114099-96-6
- Molecular Formula
- C10H14O4
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
114099-96-6
SMILES
CCCC(=O)OC1=C(C)OC(C)C1=O
InChI Key
JOLGAERKCZYHLF-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3
Names and Synonyms
- 4,5-Dihydro-2,5-Dimethyl-4-Oxo-3-Furanyl Butanoate Synonym
- Butanoic acid, 4,5-dihydro-2,5-dimethyl-4-oxo-3-furanyl ester Synonym
- 4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butanoate Synonym
- 2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl butanoate Synonym
- (2,5-Dimethyl-4-oxofuran-3-yl) butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.21799999999996 g/mol | RDKit | |
| 198.218 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C(=O)C(OC1C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOLGAERKCZYHLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.549 | RDKit |
| Molar Refractivity | 49.254000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 198.089208928 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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