CAS No.: 129-00-0 — Pyrene (芘)

1. Primary Information

English name:	Pyrene
CAS No.:	129-00-0
Molecular formula:	C₁₆H₁₀
Molecular weight:	202.25 g/mol
SMILES:	C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
Structural class:
Other identifiers:	pyrene

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in dichloromethane	360	2-8℃	in stock	-
Kehua Intelligence	2ml	100μg/ml in methanol	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in acetonitrile	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	500μg/ml in acetonitrile	312	2-8℃	in stock	-
Kehua Intelligence	50mg	HPLC≥98%	320	2-8℃	in stock	-
Kehua Intelligence	25g	≥97%	48	2-8℃	in stock	-
Kehua Intelligence	100g	≥97%	144	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 29 0 0 0 0 0 0 0999 V2000 -0.7085 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 1.2084 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 3.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 3.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 -3.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 -3.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 2.1380 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 2.1382 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 -2.1382 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -2.1380 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

pyrene

4.2 InChI

InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

4.3 InChIKey

BBEAQIROQSPTKN-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

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)