CAS No.: 93-28-7 — Eugenol acetate (乙酸丁香酚酯)

1. Primary Information

English name:	Eugenol acetate
CAS No.:	93-28-7
Molecular formula:	C₁₂H₁₄O₃
Molecular weight:	206.24 g/mol
SMILES:	CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Structural class:
Other identifiers:	acetyleugenol eugenyl acetate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	0.1ml	HPLC≥98%	320	Buy now	RT	in stock	-
Kehua Intelligence	25ml	≥98%	68	Buy now	RT	in stock	-
Kehua Intelligence	100ml	≥98%	184	Buy now	RT	in stock	-
Kehua Intelligence	500ml	≥98%	520	Buy now	RT	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 0.9053 1.9380 0.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -0.1085 -0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -0.9904 1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -0.5915 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 -0.7692 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 0.6019 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 0.7684 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -1.6185 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 -0.2587 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -1.4521 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -0.3191 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 2.9723 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -0.5268 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 0.6758 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 -0.3217 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -1.8265 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -0.2417 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 1.4063 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -2.5527 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -2.2560 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -0.8534 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 2.6436 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 3.8358 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 3.2721 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6743 0.9444 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 1.2368 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 -0.9127 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -0.6529 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 0.7397 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 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 7 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 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-prop-2-enylphenyl) acetate

4.2 InChI

InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

4.3 InChIKey

SCCDQYPEOIRVGX-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)OC1=C(C=C(C=C1)CC=C)OC

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)