CAS No.: 106-32-1 — Ethyl octanoate (正辛酸乙酯)

1. Primary Information

English name:	Ethyl octanoate
CAS No.:	106-32-1
Molecular formula:	C₁₀H₂₀O₂
Molecular weight:	172.26 g/mol
SMILES:	CCCCCCCC(=O)OCC
Structural class:
Other identifiers:	ethyl caprylate ethyl octanoate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5ml	GC≥99%	112	RT	in stock	-
Kehua Intelligence	25ml	CP，98%	32	RT	in stock	-
Kehua Intelligence	100ml	CP，98%	40	RT	in stock	-
Kehua Intelligence	500ml	CP，98%	104	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 31 0 0 0 0 0 0 0999 V2000 -3.4565 0.4868 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -1.5744 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 -0.3899 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 0.4833 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 0.4625 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -0.3714 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 -0.4087 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 0.4750 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4761 0.4358 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -0.3523 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -0.1530 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 0.9061 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 -1.0567 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 -1.0253 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 1.1054 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 1.1621 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 1.0851 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 1.1422 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -1.0134 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -1.0428 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -1.0445 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -1.0734 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 1.1312 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 1.0940 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 1.0628 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 1.0877 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3613 -0.2073 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 -0.8045 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -0.7530 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8111 0.4507 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 1.5768 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 1.5261 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl octanoate

4.2 InChI

InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

4.3 InChIKey

YYZUSRORWSJGET-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCCCCC(=O)OCC

4.5 Isomeric SMILES

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)