CAS No.: 85920-63-4 — 5-(1-Hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (5-(1-羟基乙亚基)-2,2-二甲基-1,3-二氧杂环己-4,6-二酮)

1. Primary Information

English name:	5-(1-Hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CAS No.:	85920-63-4
Molecular formula:	C₈H₁₀O₅
Molecular weight:	186.16 g/mol
SMILES:	CC(=C1C(=O)OC(OC1=O)(C)C)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	160	2-8℃	in stock	-
Kehua Intelligence	250mg	97%	72	2-8℃	in stock	-
Kehua Intelligence	1g	97%	200	2-8℃	in stock	-
Kehua Intelligence	5g	97%	616	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 0 0 0 0 0 0999 V2000 1.2660 1.2238 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -1.2011 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 2.3566 -0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -2.3839 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -1.2321 0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 0.0213 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 0.0361 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 0.0293 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -0.0138 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 1.2960 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 -1.3075 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 -0.0296 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 1.2050 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 0.0305 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -0.8482 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 0.9372 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 0.0190 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 0.9303 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -0.8556 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 1.7434 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 0.9287 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 1.8626 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -1.9517 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

4.2 InChI

InChI=1S/C8H10O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h9H,1-3H3

4.3 InChIKey

WIIDJHLROTYVRD-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=C1C(=O)OC(OC1=O)(C)C)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)