CAS No.: 81-14-1 — Musk ketone (酮麝香)

1. Primary Information

English name:	Musk ketone
CAS No.:	81-14-1
Molecular formula:	C₁₄H₁₈N₂O₅
Molecular weight:	294.30 g/mol
SMILES:	CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
Structural class:
Other identifiers:	1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone 2,6-dimethyl-3,5-dinitro-4-t-butylacetophenone 2-acetyl-5-tert-butyl-4,6-dinitroxylene musk ketone

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	56	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	1560	2-8℃	in stock	-
Kehua Intelligence	5g	98%	40	2-8℃	in stock	-
Kehua Intelligence	25g	98%	80	2-8℃	in stock	-
Kehua Intelligence	100g	98%	144	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 39 0 0 0 0 0 0 0999 V2000 -1.2385 2.9655 1.0912 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2127 -2.9654 -1.1024 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2100 2.9610 -1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -2.9673 1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -0.0032 1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 2.4411 -0.0013 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9261 -2.4444 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4477 -0.0004 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -0.0018 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 1.2059 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -1.2100 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 0.7270 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 0.7293 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -1.4133 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 1.2053 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -1.2107 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -0.0031 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 2.4999 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -2.5062 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -0.0041 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -0.0053 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 0.2977 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 1.7800 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 0.6315 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9429 0.3020 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 0.6340 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 1.7825 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -1.2279 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 -1.9568 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 -1.9551 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 2.9369 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 3.2158 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 2.4018 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -3.2277 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -2.9353 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -2.4104 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 0.8921 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 -0.0056 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 -0.9033 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 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 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M CHG 4 1 -1 2 -1 6 1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone

4.2 InChI

InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3

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)