CAS No.: 125639-64-7 — (S)-Ethyl 2-hydroxy-4-phenylbutanoate ((S)-4-苯基-2-羟基丁酸乙酯)

1. Primary Information

English name:	(S)-Ethyl 2-hydroxy-4-phenylbutanoate
CAS No.:	125639-64-7
Molecular formula:	C₁₂H₁₆O₃
Molecular weight:	208.25 g/mol
SMILES:	CCOC(=O)C(CCC1=CC=CC=C1)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	98%	144	RT	in stock	-
Kehua Intelligence	1g	98%	368	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 31 0 1 0 0 0 0 0999 V2000 -1.5056 2.6783 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -0.6150 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 1.0182 1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 0.7096 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 0.6207 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 1.3745 -0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9568 0.1029 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 0.5946 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -1.2600 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 0.9972 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -1.7393 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 0.5179 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -0.8503 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 -1.4345 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -2.7147 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -0.2956 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 1.2909 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 1.6095 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -0.0143 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 1.4871 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -1.9603 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 2.0642 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 3.1227 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -2.8046 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 1.2099 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 -1.2234 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -1.6378 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 -0.9020 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 -3.3643 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -2.5289 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -3.2526 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl (2S)-2-hydroxy-4-phenylbutanoate

4.2 InChI

InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1

4.3 InChIKey

ZJYKSSGYDPNKQS-NSHDSACASA-N

4.4 Canonical SMILES

CCOC(=O)C(CCC1=CC=CC=C1)O

4.5 Isomeric SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)O

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)