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2-(1-Hydroxy-3-Methylbutylidene)-5,5-Dimethyl-1,3-Cyclohexanedione
CAS: 172611-72-2 | C13H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
172611-72-2
Molecular Formula:
C13H20O3
Molecular Mass:
224.30 g/mol
Names and Synonyms:
2-(1-Hydroxy-3-Methylbutylidene)-5,5-Dimethyl-1,3-Cyclohexanedione
1,3-Cyclohexanedione, 2-(1-hydroxy-3-methylbutylidene)-5,5-dimethyl-
2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione
IvDde-OH
IvDde (protecting group)
Identifiers:
SMILES:
CC(C)CC(O)=C1C(=O)CC(C)(C)CC1=O
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
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 | 224.30 g/mol | CAS Common Chemistry |
| 224.29999999999993 g/mol | RDKit | |
| 224.1412445 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 |
| Molar Refractivity | 62.13880000000004 | RDKit |
