CAS No.: 487-11-6 — Elemicin (榄香素)

1. Primary Information

English name:	Elemicin
CAS No.:	487-11-6
Molecular formula:	C₁₂H₁₆O₃
Molecular weight:	208.25 g/mol
SMILES:	COC1=CC(=CC(=C1OC)OC)CC=C
Structural class:
Other identifiers:	elemicin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥95%	512	Buy now	2-8℃	in stock	-
Kehua Intelligence	500mg	≥95%	224	Buy now	2-8℃	in stock	-
Kehua Intelligence	1g	≥95%	400	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	≥95%	1600	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 31 0 0 0 0 0 0 0999 V2000 2.6471 0.5532 -0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 2.5684 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 -2.0576 0.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -0.3352 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -0.6545 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -1.3529 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 0.9808 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 1.2791 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -1.0545 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 0.2615 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 -0.9831 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 0.2381 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 3.5477 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 -2.7198 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -0.2713 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 -1.5107 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 0.1779 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -2.3809 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 1.7290 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 -1.8660 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -0.7305 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 0.2415 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.9998 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 3.6334 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 3.3681 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 4.5141 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 -2.0118 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -3.2110 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 -3.4814 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1736 -0.5680 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 0.6137 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,2,3-trimethoxy-5-prop-2-enylbenzene

4.2 InChI

InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

4.3 InChIKey

BPLQKQKXWHCZSS-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)CC=C

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)