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Aspartame
CAS: 22839-47-0 | C14H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22839-47-0
Molecular Formula:
C14H18N2O5
Molecular Mass:
294.31 g/mol
Names and Synonyms:
Aspartame
L-Phenylalanine, L-α-aspartyl-, 2-methyl ester
Succinamic acid, 3-amino-N-(α-carboxyphenethyl)-, N-methyl ester, stereoisomer
L-Phenylalanine, N-L-α-aspartyl-, 1-methyl ester
L-Aspartyl-L-phenylalanine methyl ester
Aspartylphenylalanine methyl ester
L-α-Aspartyl-L-phenylalanine methyl ester
L-Aspartyl-L-3-phenylalanine methyl ester
α-L-Aspartyl-L-phenylalanine methyl ester
Methyl aspartylphenylalanate
Sweet dipeptide
Aspartame
L-Aspartyl-L-phenylalanyl methyl ester
Canderel
Dipeptide sweetener
α-Sweet
NutraSweet
Palsweet Diet
E 951
Pal Sweet
Equal
α-Aspartame
L-Aspartame
Finn
Zero-Cal
Sladex
Pal Sweet Diet G 100
Identifiers:
SMILES:
COC(=O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N)CC(=O)O
InChI:
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
Key Properties
Melting Point
246-247 °C
CAS Common Chemistry
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 | 294.31 g/mol | CAS Common Chemistry |
| 294.307 g/mol | RDKit | |
| 294.121571676 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aspartame | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(N)C(=O)NC(C(=O)OC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IAOZJIPTCAWIRG-QWRGUYRKSA-N | CAS Common Chemistry |
| Melting Point | 246-247 °C | CAS Common Chemistry |
| Name | Aspartame | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.21 Ų | RDKit |
| LogP | 0.5292000000000001 | RDKit |
| Molar Refractivity | 76.24200000000003 | RDKit |
