CAS No.: 127-41-3 — alpha-IONONE (α-紫罗酮)

1. Primary Information

English name:	alpha-IONONE
CAS No.:	127-41-3
Molecular formula:	C₁₃H₂₀O
Molecular weight:	192.30 g/mol
SMILES:	CC1=CCCC(C1C=CC(=O)C)(C)C
Structural class:
Other identifiers:	alpha-ionone alpha-ionone, (+)-iosmer alpha-ionone, (E)-(+-)-isomer alpha-ionone, (E)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	0.1ml	GC≥90%	360	RT	in stock	-
Kehua Intelligence	25g	90%	25	RT	in stock	-
Kehua Intelligence	100g	90%	89	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 34 0 1 0 0 0 0 0999 V2000 -3.3167 0.0257 1.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 1.1448 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -0.1002 -0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0192 0.9926 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -0.3036 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -1.4163 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 1.2533 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 2.4660 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -1.4852 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -0.0556 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -2.6435 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 -0.0071 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 0.0374 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 0.0917 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -0.0882 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 1.0162 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 1.8449 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -0.5317 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 -0.1547 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 2.0868 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 0.3481 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 1.4329 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 3.3301 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 2.5745 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 2.5290 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -2.4434 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 -0.0677 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 -2.5111 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -2.8391 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -3.5365 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 0.0029 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1652 0.9275 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 -0.8484 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 0.2442 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

4.2 InChI

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

4.3 InChIKey

UZFLPKAIBPNNCA-BQYQJAHWSA-N

4.4 Canonical SMILES

CC1=CCCC(C1C=CC(=O)C)(C)C

4.5 Isomeric SMILES

CC1=CCCC(C1/C=C/C(=O)C)(C)C

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)