CAS No.: 4431-01-0 — Ligustilide (蒿本内酯;藁本内酯)

1. Primary Information

English name:	Ligustilide
CAS No.:	4431-01-0
Molecular formula:	C₁₂H₁₄O₂
Molecular weight:	190.24 g/mol
SMILES:	CCCC=C1C2=C(C=CCC2)C(=O)O1
Structural class:
Other identifiers:	ligustilide ligustilide, (E)-isomer ligustilide, (Z)-isomer Z-ligustilide

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	720	Buy now	-20℃，充氮保存	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 0 0 0 0 0 0999 V2000 -0.5532 1.3599 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 2.8881 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -0.4989 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -1.9099 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 0.5466 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -2.0419 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 -0.0334 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 0.4566 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -0.7531 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -0.7571 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 -0.1684 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7589 1.7362 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 -0.6991 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3611 -0.1253 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -2.4690 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -2.3953 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -2.5904 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -2.6647 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 1.3613 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 -0.8264 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 -1.8416 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 0.9266 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -0.4377 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -0.4421 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -1.7935 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3492 0.9662 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0206 -0.5177 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7886 -0.3921 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one

4.2 InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-

4.3 InChIKey

IQVQXVFMNOFTMU-FLIBITNWSA-N

4.4 Canonical SMILES

CCCC=C1C2=C(C=CCC2)C(=O)O1

4.5 Isomeric SMILES

CCC/C=C\1/C2=C(C=CCC2)C(=O)O1

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)