CAS No.: 14901-07-6 — - (β-紫罗兰酮)

1. Primary Information

English name:	-
CAS No.:	14901-07-6
Molecular formula:	-
Molecular weight:	- g/mol
SMILES:	-
Structural class:
Other identifiers:	4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one beta-ionone beta-ionone, (trans)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	GC≥98%	224	2-8℃	in stock	-
Kehua Intelligence	25ml	≥97%(GC)	40	2-8℃	in stock	-
Kehua Intelligence	100ml	≥97%(GC)	112	2-8℃	in stock	-
Kehua Intelligence	500ml	≥97%(GC)	344	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 34 0 0 0 0 0 0 0999 V2000 3.5813 -1.1325 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -1.1159 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -0.6315 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 0.6915 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 0.0365 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 1.7684 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 1.3367 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -1.6968 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -2.2594 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 -0.3622 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 2.5176 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 0.3162 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -0.1434 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 0.6750 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -0.5107 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 -1.3853 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 0.9879 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 0.5948 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 2.1009 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 2.6342 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -0.9241 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 -2.1631 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -2.4679 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -2.9846 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -2.8224 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -1.8749 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -1.2256 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 2.9868 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 2.2702 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 3.2744 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 1.1642 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 0.0024 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 1.3302 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 1.2830 -0.0038 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 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 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-trimethylcyclohexen-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/h7-8H,5-6,9H2,1-4H3/b8-7+

4.3 InChIKey

PSQYTAPXSHCGMF-BQYQJAHWSA-N

4.4 Canonical SMILES

CC1=C(C(CCC1)(C)C)C=CC(=O)C

4.5 Isomeric SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=O)C

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

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5.2 ¹H nuclear magnetic resonance (¹H NMR)

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5.3 Mass spectrometry (MS)

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5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

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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)