CAS No.: 59227-79-1 — Ethyl 4-(4-chlorophenoxy)butanoate (4-(4-氯苯氧基)丁酸乙酯)

1. Primary Information

English name:	Ethyl 4-(4-chlorophenoxy)butanoate
CAS No.:	59227-79-1
Molecular formula:	C₁₂H₁₅ClO₃
Molecular weight:	242.70 g/mol
SMILES:	CCOC(=O)CCCOC1=CC=C(C=C1)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	144	RT	in stock	-
Kehua Intelligence	250mg	98%	240	RT	in stock	-
Kehua Intelligence	1g	98%	440	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 31 0 0 0 0 0 0 0999 V2000 4.7660 -1.1691 -0.4790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 1.8160 0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 -1.2769 0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -0.5479 -1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 2.0992 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 0.8413 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 2.0033 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -0.3862 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 1.1204 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 -2.4987 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 1.1737 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 0.3675 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 0.4640 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -0.3420 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -0.2938 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 -3.3706 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 2.2752 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 2.9540 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 0.9461 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 0.6906 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 1.1824 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 2.9393 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 -3.0181 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -2.2757 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 1.7744 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 0.3261 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 0.5155 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 -0.9290 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -4.3157 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -2.8570 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -3.5852 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 6 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 21 1 0 0 0 0 7 22 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl 4-(4-chlorophenoxy)butanoate

4.2 InChI

InChI=1S/C12H15ClO3/c1-2-15-12(14)4-3-9-16-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3

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)