CAS No.: 5912-87-8 — Isoeugenyl acetate (异丁香酚乙酸酯)

1. Primary Information

English name:	Isoeugenyl acetate
CAS No.:	5912-87-8
Molecular formula:	C₁₂H₁₄O₃
Molecular weight:	206.24 g/mol
SMILES:	CC=CC1=CC(=C(C=C1)OC(=O)C)OC
Structural class:
Other identifiers:	2-methoxy-4-prop-1-enylphenyl acetate Isoeugenol acetate Isoeugenyl acetate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	25g	>98%(GC)	112	Buy now	RT,干燥	in stock	-
Kehua Intelligence	500g	>98%(GC)	1112	Buy now	RT,干燥	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 29 0 0 0 0 0 0 0999 V2000 1.3334 -1.9616 -0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 0.3505 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 1.2984 -1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 -0.0327 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -0.9435 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 0.2167 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -1.0682 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 1.1275 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 1.2522 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 -0.1626 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 0.5496 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 0.9292 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -2.9637 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 0.3754 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4842 1.0328 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.9778 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 1.9670 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 2.1601 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -0.9133 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 1.2915 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -3.4700 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -2.5249 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -3.7005 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 0.0833 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 1.3187 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7738 -0.3904 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 1.6650 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 1.4871 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 0.0350 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

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

4.2 InChI

InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+

4.3 InChIKey

IUSBVFZKQJGVEP-SNAWJCMRSA-N

4.4 Canonical SMILES

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

4.5 Isomeric SMILES

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