CAS No.: 590-46-5 — Betaine hydrochloride (盐酸甜菜碱)

1. Primary Information

English name:	Betaine hydrochloride
CAS No.:	590-46-5
Molecular formula:	C₅H₁₂ClNO₂
Molecular weight:	153.61 g/mol
SMILES:	C[N+](C)(C)CC(=O)O.[Cl-]
Structural class:
Other identifiers:	Acidin Pepsin Acidin-Pepsin AcidinPepsin Betaine Betaine Hydrochloride

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	50	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	超纯，99%	32	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	超纯，99%	72	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

Coming soon

4. International Nomenclature & Identifiers

4.1 IUPAC Name

carboxymethyl(trimethyl)azanium;chloride

4.2 InChI

InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H

4.3 InChIKey

HOPSCVCBEOCPJZ-UHFFFAOYSA-N

4.4 Canonical SMILES

C[N+](C)(C)CC(=O)O.[Cl-]

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3 -3.23205 0 0
M  V30 2 N 3 -2.23205 0 0 CHG=1
M  V30 3 C 4 -2.23205 0 0
M  V30 4 C 3 -1.23205 0 0
M  V30 5 C 2 -2.23205 0 0
M  V30 6 C 1.5 -1.36603 0 0
M  V30 7 O 2 -0.5 0 0
M  V30 8 O 0.5 -1.36603 0 0
M  V30 9 Cl 5 -0.5 0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END

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

-- No 3D model data available --

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)