CAS No.: 83-66-9 — Musk ambrette (葵子麝香)

1. Primary Information

English name:	Musk ambrette
CAS No.:	83-66-9
Molecular formula:	C₁₂H₁₆N₂O₅
Molecular weight:	268.27 g/mol
SMILES:	CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]
Structural class:
Other identifiers:	2-methoxy-3,5-dinitro-4-methyl-t-butylbenzene musk ambrette musk ambrette (artificial)

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	99%	1000	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 35 35 0 0 0 0 0 0 0999 V2000 -2.0010 -1.3559 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -3.1944 -0.1168 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5931 -3.3158 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 2.9744 0.1398 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7535 1.1636 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -2.6585 -0.1438 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6356 1.7290 0.1010 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2698 1.4648 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 0.7534 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 2.8485 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 1.6448 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 0.6836 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 -0.6132 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 1.5463 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 -1.2366 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -0.4686 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 0.9229 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -1.1363 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 -1.7521 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 3.2981 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 3.5780 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 2.7827 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 2.2836 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 2.1264 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 0.7065 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 1.3732 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 0.2428 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 -0.0574 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 2.6238 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -1.8736 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 -1.5926 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.7001 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -1.3030 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 -1.5183 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -2.8350 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

4.2 InChI

InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3

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)