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2,4,4-Trimethylcyclopentanone
CAS: 4694-12-6 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4694-12-6
Molecular Formula:
C8H14O
Molecular Mass:
126.20 g/mol
Names and Synonyms:
2,4,4-Trimethylcyclopentanone
Cyclopentanone, 2,4,4-trimethyl-
2,4,4-Trimethylcyclopentanone
(±)-2,4,4-Trimethylcyclopentanone
2,4,4-Trimethylcyclopentan-1-one
Identifiers:
SMILES:
CC1CC(C)(C)CC1=O
InChI:
InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
160.5 °C
CAS Common Chemistry
Melting Point
-25.6 °C
CAS Common Chemistry
Density
0.79 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 | 126.20 g/mol | CAS Common Chemistry |
| 126.19899999999998 g/mol | RDKit | |
| 126.104465068 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.785000610351563 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 160.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(C)(C)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OXTQEWUBDTVSFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25.6 °C | CAS Common Chemistry |
| Name | 2,4,4-Trimethylcyclopentanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.0116 | RDKit |
| Molar Refractivity | 37.18599999999999 | RDKit |
