CAS No.: 1346602-11-6 — 4-Nonyl Phenol-13C6 Diethoxylate (4-Nonyl Phenol-13C6 Diethoxylate)

1. Primary Information

English name:	4-Nonyl Phenol-13C6 Diethoxylate
CAS No.:	1346602-11-6
Molecular formula:	C₁₉H₃₂O₃
Molecular weight:	314.41 g/mol
SMILES:	CCCCCCCCCC1=CC=C(C=C1)OCCOCCO
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	0.5mg	-	7280	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 54 54 0 0 0 0 0 0 0999 V2000 4.0149 1.1844 -0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5300 0.0891 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7688 -2.2708 0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7758 0.1184 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 -0.5885 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1351 -0.4622 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 -0.0555 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2781 0.2630 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 -0.7617 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6343 -0.3436 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8160 0.3647 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -0.2436 0.4458 C 1 0 0 0 0 0 0 0 0 0 0 0 0.8886 0.8097 1.1425 C 1 0 0 0 0 0 0 0 0 0 0 0 0.9535 -0.8169 -0.6427 C 1 0 0 0 0 0 0 0 0 0 0 0 -11.1597 -0.2787 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.2893 0.7510 C 1 0 0 0 0 0 0 0 0 0 0 0 2.2032 -0.3373 -1.0344 C 1 0 0 0 0 0 0 0 0 0 0 0 2.7958 0.7158 -0.3374 C 1 0 0 0 0 0 0 0 0 0 0 0 4.8491 1.7325 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 1.4903 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -0.1974 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 -1.7010 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 1.1852 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 0.0490 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6473 -1.6626 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -0.4790 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2664 -0.3802 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 -1.5297 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -0.1704 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 1.0217 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1338 0.2022 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2659 1.3259 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -1.8399 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 -0.6631 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7656 -0.3098 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6433 -1.4026 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8405 1.4120 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6692 0.3718 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 1.2697 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -1.6366 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1841 -1.3159 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9657 0.2682 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3587 -0.2736 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 2.1296 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 -0.7876 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 2.8074 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 1.2424 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 1.9293 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 1.9463 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 0.2575 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5364 0.2149 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0894 -1.9544 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 -2.1359 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -3.2315 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 17 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M ISO 6 12 13 13 13 14 13 16 13 17 13 18 13

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[2-(4-nonyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxyethoxy]ethanol

4.2 InChI

InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3/i10+1,11+1,12+1,13+1,18+1,19+1

4.3 InChIKey

BLXVTZPGEOGTGG-AUGRNHFJSA-N

4.4 Canonical SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCO

4.5 Isomeric SMILES

CCCCCCCCC[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)OCCOCCO

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)