CAS No.: 2189-60-8 — Octylbenzene (1-苯基辛烷)

1. Primary Information

English name:	Octylbenzene
CAS No.:	2189-60-8
Molecular formula:	C₁₄H₂₂
Molecular weight:	190.32 g/mol
SMILES:	CCCCCCCCC1=CC=CC=C1
Structural class:
Other identifiers:	n-octylbenzene

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥98%	76	2-8℃	in stock	-
Kehua Intelligence	5ml	≥98%	60	2-8℃	in stock	-
Kehua Intelligence	25ml	≥98%	240	2-8℃	in stock	-
Kehua Intelligence	100ml	≥98%	880	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 36 0 0 0 0 0 0 0999 V2000 2.3226 0.0611 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -0.0246 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 0.0095 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -0.0629 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 0.0080 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -0.0905 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -0.0103 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 -0.0357 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3297 0.0228 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 -1.2175 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 1.1955 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 -1.1667 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 1.2463 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2129 0.0651 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 0.9872 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -0.7685 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -0.9218 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 0.8324 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 -0.8928 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 0.8712 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -0.9408 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 0.8154 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 -0.8663 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 0.8984 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 0.7538 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -0.9947 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 -0.9112 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2747 0.8531 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2906 -0.8440 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2923 0.0077 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2884 0.9297 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -2.1815 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 2.1209 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1122 -2.0863 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 2.2054 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 0.1048 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

octylbenzene

4.2 InChI

InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3

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)