CAS No.: 523-80-8 — Apiole (parsley) (Apioline)

1. Primary Information

English name:	Apiole (parsley)
CAS No.:	523-80-8
Molecular formula:	C₁₂H₁₄O₄
Molecular weight:	222.24 g/mol
SMILES:	COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
Structural class:
Other identifiers:	1-allyl-2,5-dimethoxy-3,4-methylenedioxybenzene 4,7-dimethoxy-5-(2-propen-1-yl)-1,3-benzodioxole apiol apiole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	GC≥99%	800	2-8℃	in stock	-
Kehua Intelligence	100mg	GC≥99%	2960	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 31 0 0 0 0 0 0 0999 V2000 -0.9655 -2.3923 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 -0.8639 0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 -1.5274 -0.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 1.9997 0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 0.7279 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 -1.0941 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 -0.2213 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 -0.6501 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 1.1435 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 1.6195 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 1.2771 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 -2.2390 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 1.4090 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 -2.4985 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 2.4891 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 0.8207 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 2.6910 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 0.6678 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 2.2712 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.7847 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9711 -2.6777 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 2.0404 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -2.7846 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -3.3915 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 -2.0952 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 3.1593 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 1.6614 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 3.0505 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 0.9650 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 0.1879 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 9 10 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 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

4.2 InChI

InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3

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)

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)