CAS No.: 536-59-4 — Perillyl alcohol (紫苏醇)

1. Primary Information

English name:	Perillyl alcohol
CAS No.:	536-59-4
Molecular formula:	C₁₀H₁₆O
Molecular weight:	152.23 g/mol
SMILES:	CC(=C)C1CCC(=CC1)CO
Structural class:
Other identifiers:	(-)-p-mentha-1,8-dien-7-ol (S)-perillyl alcohol 1-cyclohexene-1-methanol, 4-(1-methylethenyl)-, (4S)- 4-isopropenyl-cyclohex-1-ene-1-methanol cyclohex-1-ene-1-methanol, 4(1-methylethenyl)

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	GC≥95%	129	2-8℃	in stock	-
Kehua Intelligence	1g	≥95%(GC)	288	2-8℃	in stock	-
Kehua Intelligence	5g	≥95%(GC)	624	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 3.8000 -0.6153 0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -0.1070 0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3808 -1.0334 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 1.3088 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -1.1055 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.2343 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 1.3209 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -0.0788 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 0.2839 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 -0.5628 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.3549 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 -0.4975 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -0.6795 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -2.0451 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 1.8736 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 1.8663 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -1.5655 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -1.7681 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 2.2747 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 1.2842 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -0.0086 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 -1.6041 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 0.0485 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -0.5135 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1737 0.3695 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 0.7030 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 -0.3275 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4-prop-1-en-2-ylcyclohexen-1-yl)methanol

4.2 InChI

InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3

4.3 InChIKey

NDTYTMIUWGWIMO-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=C)C1CCC(=CC1)CO

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)