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CAS No.: | 4525-33-1 |
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Name: | DIMETHYL DICARBONATE |
Molecular Structure: | |
Formula: | C4H6O5 |
Molecular Weight: | 134.089 |
Synonyms: | Dicarbonicacid, dimethyl ester (9CI);Formic acid, oxydi-, dimethyl ester (7CI,8CI);Dimethyl pyrocarbonate;Methyl pyrocarbonate;Pyrocarbonic acid dimethyl ester;Velcorin; |
EINECS: | 224-859-8 |
Density: | 1.243 g/cm3 |
Melting Point: | 15-17oC |
Boiling Point: | 171.4 °C at 760 mmHg |
Flash Point: | 80 °C |
Hazard Symbols: | T |
Risk Codes: | 21/22-23-34 |
Safety: | 18-26-28-36/37/39-38-45 |
Transport Information: | UN 2927 6.1/PG 2 |
PSA: | 61.83000 |
LogP: | 0.53580 |
Conditions | Yield |
---|---|
With sodium hydroxide; triisooctyl amine In water; toluene at 17℃; for 1.25h; Product distribution / selectivity; Alkaline conditions; | 91% |
With sodium hydroxide; triisooctyl amine In water; toluene at 17℃; for 1.25h; Product distribution / selectivity; | 91% |
With sodium hydroxide; tridodecylamine In water; toluene at 5 - 15℃; for 1.16667h; Product distribution / selectivity; Alkaline conditions; | 85% |
With sodium hydroxide; tridodecylamine In water; toluene at 5 - 15℃; for 1.16667h; Product distribution / selectivity; | 85% |
With water; sodium hydroxide In toluene at 17℃; for 0.333333h; Reagent/catalyst; Temperature; |
piperidin-3-ol hydrochloride
dimethyl dicarbonate
3-hydroxypiperidine-1-carboxylic acid methyl ester
Conditions | Yield |
---|---|
With TEA In dichloromethane at 0 - 20℃; | 100% |
With triethylamine In dichloromethane at 0 - 20℃; |
Conditions | Yield |
---|---|
magnesium(II) perchlorate In nitromethane at 40℃; for 16h; | 99% |
With dmap In tetrahydrofuran for 88h; | 97% |
N-tert-butoxycarbonyl-L-phenylalanine
dimethyl dicarbonate
(S)-2-tert-butoxycarbonylamino-3-phenyl-propionic acid methyl ester
Conditions | Yield |
---|---|
With dmap In tetrahydrofuran for 0.25h; | 99% |
10-Deacetylbaccatine III
dimethyl dicarbonate
Conditions | Yield |
---|---|
With cerium(III) chloride In tetrahydrofuran at 25℃; for 3h; | 98% |
With cerium(III) chloride In tetrahydrofuran at 25℃; for 3h; | 98% |
With cerium(III) chloride In tetrahydrofuran at 25℃; for 3h; Under N2; | 98% |
cerium(III) chloride In tetrahydrofuran at 25℃; for 3h; | 98% |
Conditions | Yield |
---|---|
magnesium(II) perchlorate In nitromethane at 40℃; for 16h; | 98% |
With 2,6-dimethylpyridine; fac-tris(2-phenylpyridinato-N,C2')iridium(III) In N,N-dimethyl-formamide at 20℃; for 48h; Sealed tube; Inert atmosphere; Irradiation; |
dimethyl dicarbonate
7,8-bis-methoxycarbonylamino-10-methylsylfanyl-decanoic acid methyl ester
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 20℃; for 3.5h; | 98% |
cis-(1S,3R)-3-<(N-Boc-L-alanyl)amino>cyclopent-4-enol
dimethyl dicarbonate
Carbonic acid (1S,4R)-4-((S)-2-tert-butoxycarbonylamino-propionylamino)-cyclopent-2-enyl ester methyl ester
Conditions | Yield |
---|---|
With dmap In dichloromethane | 97% |
1-(tert-butoxycarbonyl)-L-proline
dimethyl dicarbonate
(S)-N-(tert-butoxycarbonyl)proline methyl ester
Conditions | Yield |
---|---|
magnesium(II) perchlorate In nitromethane at 40℃; for 16h; | 97% |
With dmap In tetrahydrofuran | 82% |
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The CAS registry number of Dimethyl dicarbonate is 4525-33-1. Its EINECS registry number is 224-859-8. The IUPAC name is methoxycarbonyl methyl carbonate. In addition, the molecular formula is C4H6O5 and the molecular weight is 134.09. It is also called Dicarbonic acid,C,C'-dimethyl ester. What's more, it is a colourless liquid with a sharp odour. What's more, it should be stored in sealed container, and placed in a cool, ventilated and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 0.42; (2)ACD/LogD (pH 5.5): 0.42; (3)ACD/LogD (pH 7.4): 0.42; (4)ACD/BCF (pH 5.5): 1.23; (5)ACD/BCF (pH 7.4): 1.23; (6)ACD/KOC (pH 5.5): 40.33; (7)ACD/KOC (pH 7.4): 40.33; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 61.83 Å2; (11)Index of Refraction: 1.395; (12)Molar Refractivity: 25.87 cm3; (13)Molar Volume: 107.8 cm3; (14)Polarizability: 10.25 ×10-24cm3; (15)Surface Tension: 33.9 dyne/cm; (16)Density: 1.242 g/cm3; (17)Flash Point: 80 °C; (18)Enthalpy of Vaporization: 40.78 kJ/mol; (19)Boiling Point: 171.4 °C at 760 mmHg; (20)Vapour Pressure: 1.4 mmHg at 25 °C.
Uses of Dimethyl dicarbonate: it is used as a beverage preservative or processing aid or sterilant. And it can be used as a preservative in wine as a replacement to sulfur dioxide, inactivating wine spoilage yeasts such as Brettanomyces. Moreover, it can be used to stabilise non alcoholic beverages such as carbonated or non carbonated juice beverages, isotonic sports beverages, iced teas and flavoured waters. In addition, it can react with furan-2-carboxylic acid to get furan-2-carboxylic acid methyl ester. This reaction will need reagent 4-dimethylaminopyridine and solvent tetrahydrofuran. The reaction time is 88 hours. The yield is about 97%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation and in contact with skin. And it can cause burns. You should handle and open container with care. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of insufficient ventilation, wear suitable respiratory equipment. What's more, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If it contact with your skin, wash it immediately with plenty of ... (to be specified by the manufacturer). In addition, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)OC(=O)OC
(2)InChI: InChI=1/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3
(3)InChIKey: GZDFHIJNHHMENY-UHFFFAOYAQ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 589mg/kg (589mg/kg) | Weisheng Dulixue Zazhi. Journal of Health Toxicology. Vol. 6, Pg. 104, 1992. | |
rat | LC50 | inhalation | 711mg/m3/4H (711mg/m3) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0545284, |
rat | LD50 | oral | 260mg/kg (260mg/kg) | Weisheng Dulixue Zazhi. Journal of Health Toxicology. Vol. 6, Pg. 104, 1992. |