CAS No.: 553-84-4 — Perilla ketone (Perilla Ketone)

1. Primary Information

English name:	Perilla ketone
CAS No.:	553-84-4
Molecular formula:	C₁₀H₁₄O₂
Molecular weight:	166.22 g/mol
SMILES:	CC(C)CCC(=O)C1=COC=C1
Structural class:
Other identifiers:	perilla ketone

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	0.02ml	HPLC≥98%	2800	2-8℃，氮气保存	in stock	-
Kehua Intelligence	10mg	98%	1190	2-8℃，氮气保存	in stock	-
Kehua Intelligence	25mg	98%	2072	2-8℃，氮气保存	in stock	-
Kehua Intelligence	100mg	98%	5600	2-8℃，氮气保存	in stock	-
Kehua Intelligence	250mg	98%	11200	2-8℃，氮气保存	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 26 0 0 0 0 0 0 0999 V2000 0.2674 2.0341 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -0.1661 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 0.0163 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2178 0.8363 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -0.0284 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 -0.8979 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -0.8186 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 0.8040 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 0.1127 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -1.2581 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 0.7535 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 -1.3877 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 0.7204 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 1.5020 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 1.4896 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -0.6471 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 -0.6783 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -0.3379 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 -1.3402 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -1.7275 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -0.1881 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 -1.6135 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 -1.2949 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -2.0708 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.7865 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -2.2343 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(furan-3-yl)-4-methylpentan-1-one

4.2 InChI

InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3

4.3 InChIKey

LVHLZMUFIYAEQB-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)CCC(=O)C1=COC=C1

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)