CAS No.: 80-40-0 — Ethyl p-toluenesulfonate (对甲苯磺酸乙酯)

1. Primary Information

English name:	Ethyl p-toluenesulfonate
CAS No.:	80-40-0
Molecular formula:	C₉H₁₂O₃S
Molecular weight:	200.26 g/mol
SMILES:	CCOS(=O)(=O)C1=CC=C(C=C1)C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥98%	108	2-8℃	in stock	-
Kehua Intelligence	25g	98%(GC)	25	2-8℃	in stock	-
Kehua Intelligence	100g	98%(GC)	51	2-8℃	in stock	-
Kehua Intelligence	500g	98%(GC)	166	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 25 0 0 0 0 0 0 0999 V2000 1.3495 -0.8496 -0.0048 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 0.5606 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 -1.5385 1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -1.5070 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -0.3724 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 0.3896 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -0.1899 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -0.1737 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 0.1910 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 0.2073 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 0.5321 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 0.7974 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 1.9531 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -0.3303 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -0.3025 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 0.3335 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 0.3625 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 -0.0032 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 0.0089 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 0.4099 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 0.4042 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5284 1.8890 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 1.9681 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 2.5021 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 2.4905 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl 4-methylbenzenesulfonate

4.2 InChI

InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

4.3 InChIKey

VRZVPALEJCLXPR-UHFFFAOYSA-N

4.4 Canonical SMILES

CCOS(=O)(=O)C1=CC=C(C=C1)C

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)