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Benzonatate
CAS: 104-31-4 | C30H53NO11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-31-4
Molecular Formula:
C30H53NO11
Molecular Mass:
603.75 g/mol
Names and Synonyms:
Benzonatate
Benzoic acid, 4-(butylamino)-, 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester
Benzoic acid, p-(butylamino)-, 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl ester
Benzoic acid, p-(butylamino)-, ester with 2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-ol
Benzonatate
Benzononantin
Benzononatine
Tessalon
Tessalon-Ciba
Ventussin-Loz
Exangit
KM 65
Tesalon
Tessalin
Ventussin
2,5,8,11,14,17,20,23,26-Nonaoxaoctacosan-28-yl 4-(butylamino)benzoate
Identifiers:
SMILES:
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1
InChI:
InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
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 | 603.75 g/mol | CAS Common Chemistry |
| 603.7500000000003 g/mol | RDKit | |
| 603.3618615159999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C1=CC=C(C=C1)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAFMQEKGGFWBAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzonatate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 32 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 121.40000000000003 Ų | RDKit |
| LogP | 2.8346000000000036 | RDKit |
| Molar Refractivity | 158.55019999999968 | RDKit |
