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Molecule
Dihydro-4-(2-Methylpropyl)-2H-Pyran-2,6(3H)-Dione
CAS: 185815-59-2 · C9H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 185815-59-2
- Molecular Formula
- C9H14O3
- Molecular Mass
- 170.21 g/mol
Identifiers
CAS Registry Number
185815-59-2
SMILES
CC(C)CC1CC(=O)OC(=O)C1
InChI Key
XLSGYCWYKZCYCK-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O3/c1-6(2)3-7-4-8(10)12-9(11)5-7/h6-7H,3-5H2,1-2H3
Names and Synonyms
- Dihydro-4-(2-Methylpropyl)-2H-Pyran-2,6(3H)-Dione Systematic Name
- 2H-Pyran-2,6(3H)-dione, dihydro-4-(2-methylpropyl)- Synonym
- Dihydro-4-(2-methylpropyl)-2H-pyran-2,6(3H)-dione Synonym
- 3-Isobutylglutaric anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.20799999999997 g/mol | RDKit | |
| 170.208 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)CC(C1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O3/c1-6(2)3-7-4-8(10)12-9(11)5-7/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLSGYCWYKZCYCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihydro-4-(2-methylpropyl)-2H-pyran-2,6(3H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.5123 | RDKit |
| Molar Refractivity | 43.27800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 170.094294308 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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MW = 170.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O3.
