CAS No.3709-18-0,2,2,5-Trimethyl-1,3-dioxane-4,6-dione Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3709-18-0
Name:	2,2,5-Trimethyl-1,3-dioxane-4,6-dione
Article Data:	11

Formula:	C₇H₁₀O₄
Molecular Weight:	158.154
Synonyms:	Malonicacid, methyl-, cyclic isopropylidene ester (7CI,8CI);Malonic acid, methyl-,monoisopropylidene cyclic ester (6CI);2,2,5-Trimethyl-1,3-dioxan-4,6-dione;2,2,5-Trimethyl-m-dioxane-4,6-dione;Methyl Meldrum's acid;NSC 233870;
EINECS:	223-050-7
Density:	1.13 g/cm³
Melting Point:	111-114 °C(lit.)
Boiling Point:	343.6 °C at 760 mmHg
Flash Point:	183.4 °C
Appearance:	White to slightly pink crystalline powder
Safety:	23-24/25
PSA:	52.60000
LogP:	0.45860

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Specification

The IUPAC name of 2,2,5-Trimethyl-1,3-dioxane-4,6-dione is 2,2,5-trimethyl-1,3-dioxane-4,6-dione. With the CAS registry number 3709-18-0, it is also named as 1,3-Dioxane-4,6-dione,2,2,5-trimethyl-. The product's category is Pharmaceutical Intermediates. Besides, it is white to slightly pink crystalline powder which should be stored in a tightly closed container in cool, dry and well-ventilated place at 2-8 °C. In addition, when you are using this chemical, please do not breathe vapour. And you should avoid contact with skin and eyes.

The other characteristics of this product can be summarized as: (1)EINECS: 223-050-7; (2)ACD/LogP: -0.91; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.91; (5)ACD/LogD (pH 7.4): -0.91; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 7.66; (9)ACD/KOC (pH 7.4): 7.66; (10)H bond acceptors: 4; (11)H bond donors: 0; (12)Freely Rotating Bonds: 0; (13)Index of Refraction: 1.427; (14)Molar Refractivity: 35.94 cm³; (15)Molar Volume: 139.9 cm³; (16)Surface Tension: 29.4 dyne/cm; (17)Density: 1.13 g/cm³; (18)Flash Point: 183.4 °C; (19)Melting point: 109-113 °C; (20)Enthalpy of Vaporization: 58.75 kJ/mol; (21)Boiling Point: 343.6 °C at 760 mmHg; (22)Vapour Pressure: 6.96E-05 mmHg at 25 °C.

Preparation of 2,2,5-Trimethyl-1,3-dioxane-4,6-dione: this chemical can be prepared by 5-Dimethylsulfonium-2,2-dimethyl-(4,6-dioxo-1,3-dioxan)-ylid.

This reaction needs Methanol and Tetrahydrofuran at temperature of 20 °C. The reaction time is 3 hours. The yield is 62 %.

Uses of 2,2,5-Trimethyl-1,3-dioxane-4,6-dione: it can react with Quinoline 1-oxide to get 5-Methyl-5-(2-quinolyl)-1,3-dioxane-4,6-dione.

This reaction needs Acetic anhydride at temperature of 90 °C for 4 hours. The yield is 79 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C1OC(OC(=O)C1C)(C)C
(2)InChI:InChI=1/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3
(3)InChIKey:KJMCAXYHYPDRAV-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3
(5)Std. InChIKey:KJMCAXYHYPDRAV-UHFFFAOYSA-N