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Molecule
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
Identifiers
CAS Registry Number
53464-72-5
SMILES
CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cl
InChI Key
KFJZVXKPPQIYCG-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoic Acid, 3,4,5-Trimethoxy-, 8-(Diethylamino)Octyl Ester, Hydrochloride (1:1) Synonym
- Benzoic acid, 3,4,5-trimethoxy-, 8-(diethylamino)octyl ester, hydrochloride (1:1) Synonym
- Benzoic acid, 3,4,5-trimethoxy-, 8-(diethylamino)octyl ester, hydrochloride Synonym
- 8-(N,N-Diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride Synonym
- TMB 8 hydrochloride Synonym
- 3,4,5-Trimethoxybenzoic Acid 8-(Diethylamino)octyl Ester Hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.00 g/mol | CAS Common Chemistry |
| 432.00100000000015 g/mol | RDKit | |
| 432.001 g/mol | RDKit | |
| 431.998 g/mol | chempirical lib | |
| 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 |
| 57.23 Ų | RDKit | |
| 57.0 Ų | chempirical lib | |
| LogP | 4.973400000000006 | RDKit |
| 4.9734 | RDKit | |
| Molar Refractivity | 119.11850000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 431.24385099599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 432.00 g/mol. Edit any field — others recompute live.
