CAS No.: 120-61-6 — Dimethyl terephthalate (对苯二甲酸二甲酯)

1. Primary Information

English name:	Dimethyl terephthalate
CAS No.:	120-61-6
Molecular formula:	C₁₀H₁₀O₄
Molecular weight:	194.18 g/mol
SMILES:	COC(=O)C1=CC=C(C=C1)C(=O)OC
Structural class:
Other identifiers:	dimethyl 4-phthalate dimethyl p-phthalate dimethyl terephthalate dimethylterephthalate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	99%	520	RT	in stock	-
Kehua Intelligence	100g	CP，98%	24	RT	in stock	-
Kehua Intelligence	500g	CP，98%	64	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 0 0 0 0 0 0999 V2000 3.5347 0.7895 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 -0.7895 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -1.4962 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 1.4962 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -0.1884 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 0.1883 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.1027 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 1.2911 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -1.2911 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -1.1028 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -0.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 0.3848 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 0.6687 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 -0.6685 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 1.9873 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 2.3057 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 -2.3057 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.9873 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 0.1447 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 0.1451 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 1.6755 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3879 -1.6752 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 -0.1446 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -0.1448 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

dimethyl benzene-1,4-dicarboxylate

4.2 InChI

InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3

4.3 InChIKey

WOZVHXUHUFLZGK-UHFFFAOYSA-N

4.4 Canonical SMILES

COC(=O)C1=CC=C(C=C1)C(=O)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)