CAS No.: 31795-12-7 — Triglochinic acid (水麦冬酸)

1. Primary Information

English name:	Triglochinic acid
CAS No.:	31795-12-7
Molecular formula:	C₇H₈O₆
Molecular weight:	188.13 g/mol
SMILES:	C(C=C(CC(=O)O)C(=O)O)C(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥95%	1152	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(E)-but-2-ene-1,2,4-tricarboxylic acid

4.2 InChI

InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1H,2-3H2,(H,8,9)(H,10,11)(H,12,13)/b4-1+

4.3 InChIKey

PQFOLJLIMNNJQY-DAFODLJHSA-N

4.4 Canonical SMILES

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

4.5 Isomeric SMILES

C(/C=C(\CC(=O)O)/C(=O)O)C(=O)O

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -1.5 0 0
M  V30 2 C -0.866025 -2.5 0 0
M  V30 3 C -1.73205 -3 0 0
M  V30 4 C -2.59808 -2.5 0 0
M  V30 5 C -3.4641 -3 0 0
M  V30 6 O -4.33013 -2.5 0 0
M  V30 7 O -3.4641 -4 0 0
M  V30 8 C -1.73205 -4 0 0
M  V30 9 O -2.59808 -4.5 0 0
M  V30 10 O -0.866025 -4.5 0 0
M  V30 11 C 4.996e-16 -1 0 0
M  V30 12 O 0.866025 -1.5 0 0
M  V30 13 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 11
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 8
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 2 8 9
M  V30 10 1 8 10
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END

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)