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Benzoic Acid, 3,4,5-Trimethoxy-, 8-(Diethylamino)Octyl Ester, Hydrochloride (1:1)
CAS: 53464-72-5 | C22H38ClNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53464-72-5
Molecular Formula:
C22H38ClNO5
Molecular Mass:
432.00 g/mol
Names and Synonyms:
Benzoic Acid, 3,4,5-Trimethoxy-, 8-(Diethylamino)Octyl Ester, Hydrochloride (1:1)
Benzoic acid, 3,4,5-trimethoxy-, 8-(diethylamino)octyl ester, hydrochloride (1:1)
Benzoic acid, 3,4,5-trimethoxy-, 8-(diethylamino)octyl ester, hydrochloride
8-(N,N-Diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride
TMB 8 hydrochloride
3,4,5-Trimethoxybenzoic Acid 8-(Diethylamino)octyl Ester Hydrochloride
Identifiers:
SMILES:
CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cl
InChI:
InChI=1S/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H
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 | 432.00 g/mol | CAS Common Chemistry |
| 432.00100000000015 g/mol | RDKit | |
| 431.24385099599994 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCCCCCCCCN(CC)CC)C1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KFJZVXKPPQIYCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,4,5-trimethoxy-, 8-(diethylamino)octyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.230000000000004 Ų | RDKit |
| LogP | 4.973400000000006 | RDKit |
| Molar Refractivity | 119.11850000000007 | RDKit |
