CAS No.: 97-54-1 — Isoeugenol (异丁香酚)

1. Primary Information

English name:	Isoeugenol
CAS No.:	97-54-1
Molecular formula:	C₁₀H₁₂O₂
Molecular weight:	164.20 g/mol
SMILES:	CC=CC1=CC(=C(C=C1)O)OC
Structural class:
Other identifiers:	2-methoxy-4-propenylphenol isoeugenol isoeugenol, (E)-isomer isoeugenol, (Z)-isomer isoeugenol, sodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	GC≥98%(顺反异构体混合物）	312	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	97%,顺反异构体混和物	38	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	97%,顺反异构体混和物	102	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	97%,顺反异构体混和物	320	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 0 0 0 0 0 0999 V2000 -1.9658 1.5920 0.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -0.8557 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 -0.5725 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 0.4741 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 0.5651 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 -1.8008 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -0.7544 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -1.8918 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 -0.4782 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 0.6534 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 0.7014 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 2.3675 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 1.5348 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -2.6980 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -2.8548 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -1.4151 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 1.6097 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 1.0860 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 1.3687 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -0.2850 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 1.7730 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 2.7472 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 3.2178 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 -1.7791 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 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

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-methoxy-4-[(E)-prop-1-enyl]phenol

4.2 InChI

InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

4.3 InChIKey

BJIOGJUNALELMI-ONEGZZNKSA-N

4.4 Canonical SMILES

CC=CC1=CC(=C(C=C1)O)OC

4.5 Isomeric SMILES

C/C=C/C1=CC(=C(C=C1)O)OC

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)