CAS No.: 97-65-4 — Itaconic acid (衣康酸)

1. Primary Information

English name:	Itaconic acid
CAS No.:	97-65-4
Molecular formula:	C₅H₆O₄
Molecular weight:	130.10 g/mol
SMILES:	C=C(CC(=O)O)C(=O)O
Structural class:
Other identifiers:	itaconate itaconic acid itaconic acid, calcium salt itaconic acid, copper salt itaconic acid, disodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥99%	240	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	99%	24	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	99%	64	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-methylidenebutanedioic acid

4.2 InChI

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

4.3 InChIKey

LVHBHZANLOWSRM-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -1 0 0
M  V30 2 C 1.73205 2.77556e-17 0 0
M  V30 3 C 2.59808 0.5 0 0
M  V30 4 C 2.59808 1.5 0 0
M  V30 5 O 3.4641 2 0 0
M  V30 6 O 1.73205 2 0 0
M  V30 7 C 0.866025 0.5 0 0
M  V30 8 O 0.866025 1.5 0 0
M  V30 9 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 7
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 2 7 8
M  V30 8 1 7 9
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)