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Cyclopentyl Phenyl Ketone
CAS: 5422-88-8 | C12H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5422-88-8
Molecular Formula:
C12H14O
Molecular Mass:
174.24 g/mol
Names and Synonyms:
Cyclopentyl Phenyl Ketone
Methanone, cyclopentylphenyl-
Ketone, cyclopentyl phenyl
Cyclopentylphenylmethanone
Cyclopentyl phenyl ketone
Phenyl cyclopentyl ketone
Benzoylcyclopentane
NSC 10749
NSC 401765
Identifiers:
SMILES:
O=C(c1ccccc1)C1CCCC1
InChI:
InChI=1S/C12H14O/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
Key Properties
Boiling Point
136-140 °C @ Press: 16 Torr
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 | 174.24 g/mol | CAS Common Chemistry |
| 174.2429999999999 g/mol | RDKit | |
| 174.104465068 g/mol | RDKit | |
| Boiling Point | 136-140 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYDIMQRLNMMJBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopentyl phenyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0595000000000017 | RDKit |
| Molar Refractivity | 52.730500000000035 | RDKit |
