CAS No.: 90-24-4 — Xanthoxylin (4',6-二甲基-2-羟基苯乙酮)

1. Primary Information

English name:	Xanthoxylin
CAS No.:	90-24-4
Molecular formula:	C₁₀H₁₂O₄
Molecular weight:	196.20 g/mol
SMILES:	CC(=O)C1=C(C=C(C=C1OC)OC)O
Structural class:
Other identifiers:	2-hydroxy-4,6-dimethoxyacetophenone brevifolin xanthoxylin xanthoxyline

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	280	2-8℃	in stock	-
Kehua Intelligence	100mg	≥98%	96	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 26 0 0 0 0 0 0 0999 V2000 0.6586 -2.0993 -0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3210 0.4852 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 2.6373 0.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -0.0051 0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 0.2671 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -0.8884 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 1.4959 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 0.4136 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 -0.8151 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 1.5691 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 0.1907 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 0.3517 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -2.8685 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 -0.7344 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -1.7468 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 2.5264 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 1.2094 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 0.5242 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 -0.5613 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 2.4442 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -3.1946 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -2.2996 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -3.7540 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 -1.1668 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1048 -0.4917 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -1.4449 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone

4.2 InChI

InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3

4.3 InChIKey

FBUBVLUPUDBFME-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)C1=C(C=C(C=C1OC)OC)O

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -0.5 0 0
M  V30 2 C 1.73205 -0 0 0
M  V30 3 O 1.73205 1 0 0
M  V30 4 C 0.866025 -0.5 0 0
M  V30 5 C 0.866025 -1.5 0 0
M  V30 6 C 1.22125e-15 -2 0 0
M  V30 7 C -0.866025 -1.5 0 0
M  V30 8 C -0.866025 -0.5 0 0
M  V30 9 C -0 -0 0 0
M  V30 10 O -1.27676e-15 1 0 0
M  V30 11 C 0.866025 1.5 0 0
M  V30 12 O -1.73205 -2 0 0
M  V30 13 C -1.73205 -3 0 0
M  V30 14 O 1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 5 14
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 12
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END

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)

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)