CAS No.: 86404-04-8 — 3-O-Ethyl-L-ascorbic acid (3-O-乙基抗坏血酸醚)

1. Primary Information

English name:	3-O-Ethyl-L-ascorbic acid
CAS No.:	86404-04-8
Molecular formula:	C₈H₁₂O₆
Molecular weight:	204.18 g/mol
SMILES:	CCOC1=C(C(=O)OC1C(CO)O)O
Structural class:
Other identifiers:	3-O-ETHYL ASCORBIC ACID 3-O-ethyl-L-ascorbic acid 3-O-ethylascorbic acid vitamin C ethyl

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	224	2-8℃	in stock	-
Kehua Intelligence	500mg	HPLC≥98%	640	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	60	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	204	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%	640	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 26 0 1 0 0 0 0 0999 V2000 -0.6946 -1.2733 0.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 1.2301 -0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.0452 -1.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 1.1858 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 -1.5941 -0.8407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -3.2593 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 0.1232 0.6180 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5578 0.7095 -0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8760 0.0905 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 0.6510 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 -1.1527 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -2.0426 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 2.0695 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 3.3073 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 0.6071 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 1.7435 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -0.3749 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 1.2402 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -0.9600 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 2.3950 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.5406 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 0.6581 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 3.9787 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 3.0352 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 3.8480 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -2.5654 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2H-furan-5-one

4.2 InChI

InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1

4.3 InChIKey

ZGSCRDSBTNQPMS-UJURSFKZSA-N

4.4 Canonical SMILES

CCOC1=C(C(=O)OC1C(CO)O)O

4.5 Isomeric SMILES

CCOC1=C(C(=O)O[C@@H]1[C@H](CO)O)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)