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Carbetapentane
CAS: 77-23-6 | C20H31NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
77-23-6
Molecular Formula:
C20H31NO3
Molecular Mass:
333.47 g/mol
Names and Synonyms:
Carbetapentane
Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester
Carbetapentane
2-(Diethylaminoethoxy)ethyl 1-phenyl-1-cyclopentanecarboxylate
2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate
Pentoxyverine
1-Phenylcyclopentane-1-carboxylic acid diethylaminoethoxyethyl ester
Atussil
Pentoxiverine
Identifiers:
SMILES:
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
InChI:
InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
Key Properties
Boiling Point
165-170 °C @ Press: 0.01 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 | 333.47 g/mol | CAS Common Chemistry |
| 333.47200000000015 g/mol | RDKit | |
| 333.230393852 g/mol | RDKit | |
| Boiling Point | 165-170 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOCCN(CC)CC)C1(C=2C=CC=CC2)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFJMRBQWBDQYMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbetapentane | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| LogP | 3.400000000000002 | RDKit |
| Molar Refractivity | 96.15400000000007 | RDKit |
