CAS No.: 6338-41-6 — 5-Hydroxymethyl-2-furancarboxylic acid (5-羟甲基-2-呋喃甲酸)

1. Primary Information

English name:	5-Hydroxymethyl-2-furancarboxylic acid
CAS No.:	6338-41-6
Molecular formula:	C₆H₆O₄
Molecular weight:	142.11 g/mol
SMILES:	C1=C(OC(=C1)C(=O)O)CO
Structural class:
Other identifiers:	5-hydroxymethyl-2-furoic acid HMFA compound

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥97.5%	216	2-8℃	in stock	-
Kehua Intelligence	1g	97%	38	2-8℃	in stock	-
Kehua Intelligence	5g	97%	160	2-8℃	in stock	-
Kehua Intelligence	25g	97%	712	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-(hydroxymethyl)furan-2-carboxylic acid

4.2 InChI

InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)

4.3 InChIKey

PCSKKIUURRTAEM-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=C(OC(=C1)C(=O)O)CO

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.309017 -0.951057 0 0
M  V30 2 C -1.30902 -0.951057 0 0
M  V30 3 O -1.61803 -5.55112e-16 0 0
M  V30 4 C -0.809017 0.587785 0 0
M  V30 5 C -0 -0 0 0
M  V30 6 C -0.809017 1.58779 0 0
M  V30 7 O 0.0570084 2.08779 0 0
M  V30 8 O -1.67504 2.08779 0 0
M  V30 9 C -1.8968 -1.76007 0 0
M  V30 10 O -2.89132 -1.65555 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 2 9
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 4 6
M  V30 8 2 6 7
M  V30 9 1 6 8
M  V30 10 1 9 10
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)