Back to Search
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 Weight:
126.19899999999998 g/mol
Names and Synonyms:
2,4,4-Trimethylcyclopentanone
2,4,4-Trimethylcyclopentan-1-one
(±)-2,4,4-Trimethylcyclopentanone
2,4,4-Trimethylcyclopentanone
Cyclopentanone, 2,4,4-trimethyl-
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.19899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0116 | RDKit |
| cas-boiling-point | 160.5 °C None | Legacy Database |
| cas-canonical-smile | O=C1CC(C)(C)CC1C None | Legacy Database |
| cas-density | 0.785000610351563 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OXTQEWUBDTVSFB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -25.6 °C None | Legacy Database |
| cas-name | 2,4,4-Trimethylcyclopentanone None | Legacy Database |
| molecular_mass | 126.20 g/mol | Legacy Database |
| density | 0.79 g/cm³ | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.18599999999999 | RDKit |
