CAS No.: 505-48-6 — Suberic acid (辛二酸)

1. Primary Information

English name:	Suberic acid
CAS No.:	505-48-6
Molecular formula:	C₈H₁₄O₄
Molecular weight:	174.19 g/mol
SMILES:	C(CCCC(=O)O)CCC(=O)O
Structural class:
Other identifiers:	suberic acid suberic acid, cadmium (1:1) salt suberic acid, dipotassium salt suberic acid, disodium salt suberic acid, manganese (+2) (1:1) salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10g	AR，99%	24	RT	in stock	-
Kehua Intelligence	25g	AR，99%	28	RT	in stock	-
Kehua Intelligence	100g	AR，99%	72	RT	in stock	-
Kehua Intelligence	500g	AR，99%	312	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 25 0 0 0 0 0 0 0999 V2000 -5.5447 -0.7580 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 0.7363 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 1.2833 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -1.2915 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -0.4497 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 0.4665 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 0.2606 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -0.2397 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 -0.6971 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 0.6960 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 0.0621 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.0688 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -1.1014 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -1.1092 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 1.0858 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 1.1573 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 0.8782 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 0.9528 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.8890 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.9064 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -1.2963 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 -1.3640 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.3396 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 1.3225 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 -0.2546 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 0.2221 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

octanedioic acid

4.2 InChI

InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

4.3 InChIKey

TYFQFVWCELRYAO-UHFFFAOYSA-N

4.4 Canonical SMILES

C(CCCC(=O)O)CCC(=O)O

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)