CAS No.: 22839-47-0 — Aspartame (阿斯巴甜)

1. Primary Information

English name:	Aspartame
CAS No.:	22839-47-0
Molecular formula:	C₁₄H₁₈N₂O₅
Molecular weight:	294.30 g/mol
SMILES:	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Structural class:
Other identifiers:	Aspartame Aspartylphenylalanine Methyl Ester Aspartylphenylalanine, Methyl Canderel Gold, Hermesetas

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥98%	144	2-8℃	in stock	-
Kehua Intelligence	1ml	1000μg/ml in H2O	80	2-8℃	in stock	-
Kehua Intelligence	5ml	1000μg/ml in H2O	120	2-8℃	in stock	-
Kehua Intelligence	25g	BR，99%	40	2-8℃	in stock	-
Kehua Intelligence	100g	BR，99%	84	2-8℃	in stock	-
Kehua Intelligence	500g	BR，99%	280	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 39 0 1 0 0 0 0 0999 V2000 -1.8337 2.9115 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -0.0281 -1.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 2.0358 1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 0.4131 -0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 0.9708 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.1671 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -2.5588 0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 1.0282 -0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3701 0.2130 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -1.2131 0.4761 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3150 -0.6407 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -0.2954 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 2.0398 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -1.2164 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -1.9395 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 -0.1063 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 -2.7271 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 -0.8940 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 0.1586 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -2.2044 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 3.8858 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 1.6211 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 0.8843 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -0.4345 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 -0.1236 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -0.9132 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -1.9106 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -1.5215 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -2.3603 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 0.9091 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -2.5729 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -2.8319 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -3.7484 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 -0.4877 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7240 -2.8181 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 3.3922 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 4.5115 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 4.5201 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 1.3139 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

4.2 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

4.3 InChIKey

IAOZJIPTCAWIRG-QWRGUYRKSA-N

4.4 Canonical SMILES

COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N

4.5 Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)