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Molecule
Pindone
CAS: 83-26-1 · C14H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-26-1
- Molecular Formula
- C14H14O3
- Molecular Mass
- 230.26 g/mol
Identifiers
CAS Registry Number
83-26-1
SMILES
CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
InChI Key
RZKYEQDPDZUERB-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3
Names and Synonyms
- Pindone Synonym
- 1H-Indene-1,3(2H)-dione, 2-(2,2-dimethyl-1-oxopropyl)- Synonym
- 1,3-Indandione, 2-pivaloyl- Synonym
- 2-(2,2-Dimethyl-1-oxopropyl)-1H-indene-1,3(2H)-dione Synonym
- Pindone Synonym
- 2-Pivaloyl-1,3-indandione Synonym
- 2-Pivaloylindane-1,3-dione Synonym
- 2-Pivalyl-1,3-indandione Synonym
- Pivalylindandione Synonym
- Pivalyl Valone Synonym
- Pivalyl Synonym
- Pival Synonym
- 2-(Trimethylacetyl)-1,3-indandione Synonym
- Pivalylindan-1,3-dione Synonym
- NSC 31211 Synonym
- NSC 6281 Synonym
- Pivaldione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.26 g/mol | CAS Common Chemistry |
| 230.26299999999998 g/mol | RDKit | |
| 230.263 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pindone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C1C(=O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZKYEQDPDZUERB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108.5-110.5 °C | CAS Common Chemistry |
| Name | Pindone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 2.2970000000000006 | RDKit |
| 2.297 | RDKit | |
| 2.37 | chempirical lib | |
| Molar Refractivity | 63.05500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 230.094294308 g/mol | RDKit |
| Boiling Point | 180 °C @ 1 Torr | CAS Common Chemistry |
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 = 230.26 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O3.
