CAS No.: 149-57-5 — 2-Ethylhexanoic acid (2-乙基己酸)

1. Primary Information

English name:	2-Ethylhexanoic acid
CAS No.:	149-57-5
Molecular formula:	C₈H₁₆O₂
Molecular weight:	144.21 g/mol
SMILES:	CCCCC(CC)C(=O)O
Structural class:
Other identifiers:	2-ethylhexanoic acid Sinesto B

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	GC≥99%	240	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 25 0 1 0 0 0 0 0999 V2000 -1.2508 -1.8467 0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 -1.3509 -1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 0.4476 0.2917 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5341 0.9421 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 0.1182 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 1.3904 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 0.5523 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 -0.9914 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 0.9829 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -0.2444 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 0.4742 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 1.9830 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.9466 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -0.9343 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 0.1542 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 2.4115 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 1.4145 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.4565 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 1.6138 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 0.9282 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 1.7198 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 0.0112 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 0.1079 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 -1.3083 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -0.1363 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -2.7644 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-ethylhexanoic acid

4.2 InChI

InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

4.3 InChIKey

OBETXYAYXDNJHR-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCC(CC)C(=O)O

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)