CAS No.: 93-07-2 — 3,4-Dimethoxybenzoic acid (藜芦酸)

1. Primary Information

English name:	3,4-Dimethoxybenzoic acid
CAS No.:	93-07-2
Molecular formula:	C₉H₁₀O₄
Molecular weight:	182.17 g/mol
SMILES:	COC1=C(C=C(C=C1)C(=O)O)OC
Structural class:
Other identifiers:	veratric acid veratric acid, potassium salt veratric acid, sodium salt veratric acid, sodium salt, (11)C-labeled

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	50	Buy now	2-8℃	in stock	-
Kehua Intelligence	200mg	HPLC≥98%	384	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	99%	19	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	99%	28	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	99%	64	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	99%	313	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 0 0 0 0 0 0999 V2000 -1.7904 1.6349 -0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -0.9237 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -0.9261 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 1.2661 -0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 0.6356 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -0.6486 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -0.1105 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 0.9047 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -1.6637 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -1.3947 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 0.1701 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 2.4141 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 -1.3583 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 1.9099 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -2.6660 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -2.2141 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 2.9301 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 1.7831 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 3.1626 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 -2.2964 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.5920 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 -1.5296 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -0.7263 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3,4-dimethoxybenzoic acid

4.2 InChI

InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)

4.3 InChIKey

DAUAQNGYDSHRET-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C(=O)O)OC

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -2 0 0
M  V30 2 O -0.866025 -1.5 0 0
M  V30 3 C -0.866025 -0.5 0 0
M  V30 4 C -1.73205 -6.66134e-16 0 0
M  V30 5 C -1.73205 1 0 0
M  V30 6 C -0.866025 1.5 0 0
M  V30 7 C -4.44089e-16 1 0 0
M  V30 8 C 0 0 0 0
M  V30 9 C -0.866025 2.5 0 0
M  V30 10 O 4.44089e-16 3 0 0
M  V30 11 O -1.73205 3 0 0
M  V30 12 O -2.59808 -0.5 0 0
M  V30 13 C -3.4641 -4.44089e-16 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 12
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 12 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)