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Molecule
Sodium N-[8-(2-Hydroxybenzoyl)Amino]Caprylate
CAS: 203787-91-1 · C15H21NNaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 203787-91-1
- Molecular Formula
- C15H21NNaO4
- Molecular Mass
- 302.33 g/mol
Identifiers
CAS Registry Number
203787-91-1
SMILES
O=C(O)CCCCCCCN=C(O)c1ccccc1O.[Na]
InChI Key
RYXLCKUMPSGTIX-UHFFFAOYSA-N
InChI
InChI=1S/C15H21NO4.Na/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19;/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19);
Names and Synonyms
- Sodium N-[8-(2-Hydroxybenzoyl)Amino]Caprylate Synonym
- Octanoic acid, 8-[(2-hydroxybenzoyl)amino]-, sodium salt (1:1) Synonym
- Octanoic acid, 8-[(2-hydroxybenzoyl)amino]-, monosodium salt Synonym
- Sodium 8-(salicyloylamino)octanoate Synonym
- SNAC Synonym
- Salcaprozate sodium Synonym
- E 414 Synonym
- Sodium N-[8-(2-hydroxybenzoyl)amino]caprylate Synonym
- Sodium 8-[(2-hydroxybenzoyl)amino]caprylate Synonym
- Sodium 8-[(2-hydroxybenzoyl)amino]octanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.33 g/mol | CAS Common Chemistry |
| 302.326 g/mol | RDKit | |
| 303.334 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCCCCCCNC(=O)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO4.Na/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19;/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=RYXLCKUMPSGTIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium N-[8-(2-hydroxybenzoyl)amino]caprylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.12 Ų | RDKit |
| LogP | 2.7412000000000005 | RDKit |
| 2.7412 | RDKit | |
| 2.79 | chempirical lib | |
| Molar Refractivity | 83.23140000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 302.136827432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 302.33 g/mol. Edit any field — others recompute live.
