CAS No.: 3081-61-6 — Theanine (L-茶氨酸)

1. Primary Information

English name:	Theanine
CAS No.:	3081-61-6
Molecular formula:	C₇H₁₄N₂O₃
Molecular weight:	174.20 g/mol
SMILES:	CCNC(=O)CCC(C(=O)O)N
Structural class:
Other identifiers:	delta-glutamylethylamide gamma-glutamylethylamide L-glutamic acid-gamma-ethylamide theanine theanine, (D)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	30	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	BR，99%	88	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	BR，99%	256	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	BR，99%	480	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 25 0 1 0 0 0 0 0999 V2000 -1.9675 -1.2196 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 1.8110 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 0.5191 1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 0.9348 -0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -1.6915 -0.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -0.8902 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -0.5470 -0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2156 0.2576 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -0.1177 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 0.6161 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 0.8453 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 -0.5178 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -1.1553 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 -1.7779 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -0.3053 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 0.5550 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 1.1288 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 1.8119 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -2.4958 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -1.9654 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 1.6338 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 1.0529 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 -1.3272 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -0.7321 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4067 -0.5198 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 2.5595 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 10 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid

4.2 InChI

InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

4.3 InChIKey

DATAGRPVKZEWHA-YFKPBYRVSA-N

4.4 Canonical SMILES

CCNC(=O)CCC(C(=O)O)N

4.5 Isomeric SMILES

CCNC(=O)CC[C@@H](C(=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)