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Molecule
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
Identifiers
CAS Registry Number
77-23-6
SMILES
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
InChI Key
CFJMRBQWBDQYMK-UHFFFAOYSA-N
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
Names and Synonyms
- Carbetapentane Synonym
- Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester Synonym
- Carbetapentane Synonym
- 2-(Diethylaminoethoxy)ethyl 1-phenyl-1-cyclopentanecarboxylate Synonym
- 2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate Synonym
- Pentoxyverine Synonym
- 1-Phenylcyclopentane-1-carboxylic acid diethylaminoethoxyethyl ester Synonym
- Atussil Synonym
- Pentoxiverine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.47 g/mol | CAS Common Chemistry |
| 333.47200000000015 g/mol | RDKit | |
| 333.472 g/mol | RDKit | |
| 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 |
| 38.54 Ų | chempirical lib | |
| LogP | 3.400000000000002 | RDKit |
| 3.4 | RDKit | |
| Molar Refractivity | 96.15400000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 333.230393852 g/mol | RDKit |
| Boiling Point | 165-170 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 333.47 g/mol. Edit any field — others recompute live.
