CAS No.: 3237-44-3 — 2-Isopropylmalic acid (2-异丙基苹果酸)

1. Primary Information

English name:	2-Isopropylmalic acid
CAS No.:	3237-44-3
Molecular formula:	C₇H₁₂O₅
Molecular weight:	176.17 g/mol
SMILES:	CC(C)C(CC(=O)O)(C(=O)O)O
Structural class:
Other identifiers:	2-isopropylmalate alpha-isopropylmalate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	2040	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 23 0 1 0 0 0 0 0999 V2000 -0.3136 0.3236 1.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 0.9474 -1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 1.3770 0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 0.4297 -0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -0.2640 1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 0.1774 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3813 -1.3491 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 0.9192 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 -1.6514 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 -2.1097 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 0.8935 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 0.3063 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 -1.7922 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 1.9526 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 0.9758 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -2.7199 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -1.4297 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -1.1105 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.7563 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -3.1814 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -1.9948 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 1.2670 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 1.4092 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.0194 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-hydroxy-2-propan-2-ylbutanedioic acid

4.2 InChI

InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)

4.3 InChIKey

BITYXLXUCSKTJS-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)C(CC(=O)O)(C(=O)O)O

4.5 Isomeric SMILES

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)