CAS No.: 140-67-0 — Estragole (4-烯丙基苯甲醚)

1. Primary Information

English name:	Estragole
CAS No.:	140-67-0
Molecular formula:	C₁₀H₁₂O
Molecular weight:	148.20 g/mol
SMILES:	COC1=CC=C(C=C1)CC=C
Structural class:
Other identifiers:	4-allylanisole estragole methyl chavicol p-allylanisole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥98%	536	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	≥97%	24	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	≥97%	56	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	≥97%	192	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	≥97%	720	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 0 0 0 0 0 0999 V2000 -3.1554 -0.1779 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -0.2921 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -0.3334 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -1.4508 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 0.9051 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -0.2150 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 -1.4122 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 0.9439 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 -0.0449 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 1.0787 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 0.9986 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -1.3231 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 0.3657 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -2.3898 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 1.8147 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -2.3179 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 1.9064 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -0.7438 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 1.4259 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 1.8255 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 0.9243 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 1.1435 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 1.7218 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-methoxy-4-prop-2-enylbenzene

4.2 InChI

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

4.3 InChIKey

ZFMSMUAANRJZFM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)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)