CAS No.: 30950-27-7 — Perillartine (紫苏葶)

1. Primary Information

English name:	Perillartine
CAS No.:	30950-27-7
Molecular formula:	C₁₀H₁₅NO
Molecular weight:	165.23 g/mol
SMILES:	CC(=C)C1CCC(=CC1)C=NO
Structural class:
Other identifiers:	perillartine perillartine, (E)-(+)-isomer perillartine, (E)-(+-)-isomer perillartine, (E)-(-)-isomer perillartine, (E)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	GC≥98%	64	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	72	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	224	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%	560	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 1 0 0 0 0 0999 V2000 -4.8600 0.1082 0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 0.5892 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 0.0415 0.3376 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7723 1.1381 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -1.3481 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 1.1212 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -0.2634 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 0.1045 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 -1.3782 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 0.3807 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 -0.4175 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -0.0762 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.2192 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 1.0037 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.1280 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -2.0653 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -1.7195 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 1.7430 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 1.5841 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -2.3612 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 1.3463 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -0.4000 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9822 0.4121 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -1.4536 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 -0.0278 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.2737 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 0.9351 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 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 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(NE)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methylidene]hydroxylamine

4.2 InChI

InChI=1S/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,7,10,12H,1,4-6H2,2H3/b11-7+

4.3 InChIKey

XCOJIVIDDFTHGB-YRNVUSSQSA-N

4.4 Canonical SMILES

CC(=C)C1CCC(=CC1)C=NO

4.5 Isomeric SMILES

CC(=C)C1CCC(=CC1)/C=N/O

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)