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Molecule
Β-Alanine, N-(2-Carboxyethyl)-N-Dodecyl-, Sodium Salt (1:1)
CAS: 14960-06-6 · C18H35NNaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14960-06-6
- Molecular Formula
- C18H35NNaO4
- Molecular Mass
- 352.47 g/mol
Identifiers
CAS Registry Number
14960-06-6
SMILES
CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O.[Na]
InChI Key
KRFRTHYSHLHKTK-UHFFFAOYSA-N
InChI
InChI=1S/C18H35NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;/h2-16H2,1H3,(H,20,21)(H,22,23);
Names and Synonyms
- Β-Alanine, N-(2-Carboxyethyl)-N-Dodecyl-, Sodium Salt (1:1) Systematic Name
- β-Alanine, N-(2-carboxyethyl)-N-dodecyl-, sodium salt (1:1) Synonym
- Propionic acid, 3,3′-(dodecylimino)di-, monosodium salt Synonym
- β-Alanine, N-(2-carboxyethyl)-N-dodecyl-, monosodium salt Synonym
- Deriphat 106C Synonym
- Tensan VS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.47 g/mol | CAS Common Chemistry |
| 352.47100000000006 g/mol | RDKit | |
| 352.471 g/mol | RDKit | |
| 353.479 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCN(CCC(=O)O)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H35NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;/h2-16H2,1H3,(H,20,21)(H,22,23); | CAS Common Chemistry |
| InChI Key | InChIKey=KRFRTHYSHLHKTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Alanine, N-(2-carboxyethyl)-N-dodecyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| 77.61 Ų | chempirical lib | |
| LogP | 3.7779000000000016 | RDKit |
| 3.7779 | RDKit | |
| Molar Refractivity | 98.54360000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 352.24637788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 352.47 g/mol. Edit any field — others recompute live.
