CAS No.: 111-20-6 — Sebacic Acid (皮脂酸)

1. Primary Information

English name:	Sebacic Acid
CAS No.:	111-20-6
Molecular formula:	C₁₀H₁₈O₄
Molecular weight:	202.25 g/mol
SMILES:	C(CCCCC(=O)O)CCCC(=O)O
Structural class:
Other identifiers:	1,8-octanedicarboxylic acid decanedioic acid decanedioic acid, disodium salt decanedioic acid, sodium salt disodium decanedioate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	Purity≥98%	307	2-8℃	in stock	-
Kehua Intelligence	250g	98%	36	2-8℃	in stock	-
Kehua Intelligence	500g	98%	68	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 31 0 0 0 0 0 0 0999 V2000 6.8132 0.7589 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8192 -0.7323 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 -1.2953 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 1.3211 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -0.4161 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 0.3258 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 0.5214 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -0.5593 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -0.2148 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 0.2375 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 0.6932 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 -0.6672 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -0.0758 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7501 0.1031 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -1.0923 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -1.0438 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 1.0264 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 0.9370 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 1.1202 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 1.2247 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -1.1955 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -1.2300 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -0.8899 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -0.8578 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 0.8676 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 0.9187 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 1.2901 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 1.3694 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4365 -1.2999 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -1.3096 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6581 0.2677 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6673 -0.2395 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

decanedioic acid

4.2 InChI

InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

4.3 InChIKey

CXMXRPHRNRROMY-UHFFFAOYSA-N

4.4 Canonical SMILES

C(CCCCC(=O)O)CCCC(=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)