CAS No.: 6443-69-2 — 3,4,5-Trimethoxytoluene (3,4,5-三甲氧基甲苯)

1. Primary Information

English name:	3,4,5-Trimethoxytoluene
CAS No.:	6443-69-2
Molecular formula:	C₁₀H₁₄O₃
Molecular weight:	182.22 g/mol
SMILES:	CC1=CC(=C(C(=C1)OC)OC)OC
Structural class:
Other identifiers:	3,4,5-trimethoxytoluene

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	112	RT	in stock	-
Kehua Intelligence	25g	98%	52	RT	in stock	-
Kehua Intelligence	100g	98%	152	RT	in stock	-
Kehua Intelligence	500g	98%	480	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 -1.2897 1.5530 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -0.9849 -0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 1.9853 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -1.5877 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 0.5219 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -0.7545 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 0.7435 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -1.8093 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 -0.3113 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 -2.7155 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 1.8783 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -1.3601 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 2.8415 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 -2.8019 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -0.1329 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 -2.5766 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 -3.6685 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 -2.7849 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 2.9615 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 1.6005 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 1.3982 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -1.4930 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -2.3059 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -0.5772 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 3.0296 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 2.4021 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 3.7943 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,2,3-trimethoxy-5-methylbenzene

4.2 InChI

InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3

4.3 InChIKey

KCIZTNZGSBSSRM-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC(=C(C(=C1)OC)OC)OC

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)