Back to Search
Pindone
CAS: 83-26-1 | C14H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-26-1
Molecular Formula:
C14H14O3
Molecular Mass:
230.26 g/mol
Names and Synonyms:
Pindone
1H-Indene-1,3(2H)-dione, 2-(2,2-dimethyl-1-oxopropyl)-
1,3-Indandione, 2-pivaloyl-
2-(2,2-Dimethyl-1-oxopropyl)-1H-indene-1,3(2H)-dione
Pindone
2-Pivaloyl-1,3-indandione
2-Pivaloylindane-1,3-dione
2-Pivalyl-1,3-indandione
Pivalylindandione
Pivalyl Valone
Pivalyl
Pival
2-(Trimethylacetyl)-1,3-indandione
Pivalylindan-1,3-dione
NSC 31211
NSC 6281
Pivaldione
Identifiers:
SMILES:
CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
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
Key Properties
Boiling Point
180 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
108.5-110.5 °C
CAS Common Chemistry
Density
1.06 g/cm³
CAS Common Chemistry
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 | 230.26 g/mol | CAS Common Chemistry |
| 230.26299999999998 g/mol | RDKit | |
| 230.094294308 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 |
| Boiling Point | 180 °C @ Press: 1 Torr | 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 |
| Molar Refractivity | 63.05500000000003 | RDKit |
