Back to Search
Cyclopentanepropanoyl Chloride
CAS: 104-97-2 | C8H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-97-2
Molecular Formula:
C8H13ClO
Molecular Mass:
160.64 g/mol
Names and Synonyms:
Cyclopentanepropanoyl Chloride
Cyclopentanepropanoyl chloride
Cyclopentanepropionyl chloride
3-Cyclopentylpropionyl chloride
3-Cyclopentanepropionyl chloride
3-Cyclopentylpropanoyl chloride
3-Cyclopentylpropionic acid chloride
Identifiers:
SMILES:
O=C(Cl)CCC1CCCC1
InChI:
InChI=1S/C8H13ClO/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2
Key Properties
Boiling Point
66 °C @ Press: 1.5 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 | 160.64 g/mol | CAS Common Chemistry |
| 160.64399999999998 g/mol | RDKit | |
| 160.065492716 g/mol | RDKit | |
| Boiling Point | 66 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13ClO/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SZQVEGOXJYTLLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopentanepropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.722200000000001 | RDKit |
| Molar Refractivity | 42.052000000000014 | RDKit |
