CAS No.: 139-85-5 — Protocatechualdehyde (原儿茶醛)

1. Primary Information

English name:	Protocatechualdehyde
CAS No.:	139-85-5
Molecular formula:	C₇H₆O₃
Molecular weight:	138.12 g/mol
SMILES:	C1=CC(=C(C=C1C=O)O)O
Structural class:
Other identifiers:	3,4-dihydroxybenzaldehyde protocatechualdehyde protocatechualdehyde, 3H-labeled protocatechualdehyde, formyl-14C-labeled protocatechuic aldehyde

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	80	Buy now	2-8℃	in stock	-
Kehua Intelligence	1g	HPLC≥98%	640	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	28	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	64	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%	224	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3,4-dihydroxybenzaldehyde

4.2 InChI

InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

4.3 InChIKey

IBGBGRVKPALMCQ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C=O)O)O

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 0.866025 0.5 0 0
M  V30 2 C 1.73205 -2.77556e-17 0 0
M  V30 3 C 1.73205 -1 0 0
M  V30 4 C 0.866025 -1.5 0 0
M  V30 5 C 2.33467e-16 -1 0 0
M  V30 6 C 0 -0 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 0.866025 -2.5 0 0
M  V30 10 O 2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 10
M  V30 6 1 4 5
M  V30 7 1 4 9
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
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)