CAS No.: 490-91-5 — Thymoquinone (百里醌)

1. Primary Information

English name:	Thymoquinone
CAS No.:	490-91-5
Molecular formula:	C₁₀H₁₂O₂
Molecular weight:	164.20 g/mol
SMILES:	CC1=CC(=O)C(=CC1=O)C(C)C
Structural class:
Other identifiers:	2-isopropyl-5-methylbenzoquinone 2-methyl-5-isopropyl-p-benzoquinone dihydrothymoquinone thymoquinone

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥99%	80	RT	in stock	-
Kehua Intelligence	250mg	99%	28	RT	in stock	-
Kehua Intelligence	1g	99%	60	RT	in stock	-
Kehua Intelligence	5g	99%	188	RT	in stock	-
Kehua Intelligence	25g	99%	752	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 0 0 0 0 0 0999 V2000 0.8838 2.3753 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 -2.0779 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -0.0470 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 0.0003 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -0.7468 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -0.7402 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 1.3409 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -1.1003 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 0.2970 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 -1.0434 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 0.3446 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7813 0.9649 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -1.8046 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -0.2632 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 -0.7026 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -0.2501 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -1.7970 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 -0.6977 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -2.0939 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 2.3874 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 -0.1552 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -0.1552 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 1.3727 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione

4.2 InChI

InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

4.3 InChIKey

KEQHJBNSCLWCAE-UHFFFAOYSA-N

4.4 Canonical SMILES

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

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)