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Molecule
2-(1-Hydroxy-3-Methylbutylidene)-5,5-Dimethyl-1,3-Cyclohexanedione
CAS: 172611-72-2 · C13H20O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 172611-72-2
- Molecular Formula
- C13H20O3
- Molecular Mass
- 224.30 g/mol
Identifiers
CAS Registry Number
172611-72-2
SMILES
CC(C)CC(O)=C1C(=O)CC(C)(C)CC1=O
InChI Key
RIEWTRDZPSOAHC-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,14H,5-7H2,1-4H3
Names and Synonyms
- 2-(1-Hydroxy-3-Methylbutylidene)-5,5-Dimethyl-1,3-Cyclohexanedione Synonym
- 1,3-Cyclohexanedione, 2-(1-hydroxy-3-methylbutylidene)-5,5-dimethyl- Synonym
- 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione Synonym
- IvDde-OH Synonym
- IvDde (protecting group) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.30 g/mol | CAS Common Chemistry |
| 224.29999999999993 g/mol | RDKit | |
| 224.3 g/mol | RDKit | |
| Canonical SMILES | O=C1C(C(=O)CC(C)(C)C1)=C(O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,14H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIEWTRDZPSOAHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.8028000000000013 | RDKit |
| 2.8028 | RDKit | |
| Molar Refractivity | 62.13880000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 224.1412445 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 224.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O3.
