CAS No.: 1585-40-6 — Benzenepentacarboxylic acid (Benzenepentacarboxylic Acid)

1. Primary Information

English name:	Benzenepentacarboxylic acid
CAS No.:	1585-40-6
Molecular formula:	C₁₁H₆O₁₀
Molecular weight:	298.16 g/mol
SMILES:	C1=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
Structural class:
Other identifiers:	benzenepentacarboxylate benzenepentacarboxylate, pentasodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	99%	128	2-8℃	in stock	-
Kehua Intelligence	500mg	99%	320	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 0.0000 2.9838 -1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 1.1948 1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 1.1922 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -3.1146 0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -3.1143 0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 3.0875 1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 1.3811 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 1.3807 -0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 -1.4995 -0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 -1.5011 -0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9596 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 0.2628 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 0.2628 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -1.1310 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -1.1310 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.8279 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.4199 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 0.9886 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 0.9884 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -1.8909 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 -1.8919 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.9128 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 3.9638 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 1.6829 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 1.6791 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 -3.6200 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -3.6198 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

benzene-1,2,3,4,5-pentacarboxylic acid

4.2 InChI

InChI=1S/C11H6O10/c12-7(13)2-1-3(8(14)15)5(10(18)19)6(11(20)21)4(2)9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)

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)

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)