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| CAS No.: | 67035-94-3 |
|---|---|
| Name: | DIETHYL MALONATE-2-13C |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C613CH12O4 |
| Molecular Weight: | 161.159 |
| Synonyms: | Propanedioic-2-13C acid, diethyl ester (9CI);Diethyl [2-13C]malonate;Diethyl malonate-2-13C; |
| Density: | 1.06 g/cm3 |
| Melting Point: | 51--50 °C(lit.) |
| Boiling Point: | 199 °C(lit.) |
| Flash Point: | 212 °F |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 3464 |
| PSA: | 52.60000 |
| LogP: | 0.50270 |
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Specification
The CAS registry number of Propanedioic-2-13C acid, 1,3-diethyl ester is 67035-94-3. It belongs to the product categories of Alphabetical Listings; Stable Isotopes. This chemical is also named as Diethyl malonate-2-13C. In addition, its molecular formula is C613CH12O4 and molecular weight is 161.18. Its systematic name is called diethyl propanedioate.
Physical properties about Propanedioic-2-13C acid, 1,3-diethyl ester are: (1)#H bond acceptors: 0; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 0; (4)Index of Refraction: 1.417; (5)Molar Refractivity: 38.02 cm3; (6)Molar Volume: 151 cm3; (7)Surface Tension: 32.3 dyne/cm; (8)Density: 1.06 g/cm3.
Preparation: this chemical can be prepared by carbonochloridic acid ethyl ester and [2-13C]acetic acid ethyl ester. This reaction will need reagent lithium hexamethyldisilazide and solvent tetrahydrofuran. The reaction time is 30 mins with reaction temperature of -78 °C, and then change the temperature to 78 °C with reaction time of 3 hours. The yield is about 90 %.
![Propanedioic-2-13C acid, 1,3-diethyl ester can be prepared by carbonochloridic acid ethyl ester and [2-13C]acetic acid ethyl ester](/UserFilesUpload/preparation of Propanedioic-2-13C acid, 1,3-diethyl ester.png)
Uses of Propanedioic-2-13C acid, 1,3-diethyl ester: it can be used to produce N,N'-Diaethyl-[2-13C]-malonsaeurediamid at temperature of 20 °C. It will need solvent H2O with reaction time of 6 days. The yield is about 75 %.
![Propanedioic-2-13C acid, 1,3-diethyl ester can be used to produce N,N'-Diaethyl-[2-13C]-malonsaeurediamid](/UserFilesUpload/Uses of Propanedioic-2-13C acid, 1,3-diethyl ester.png)
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)CC(=O)OCC
(2)InChI: InChI=1/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1
(3)InChIKey: IYXGSMUGOJNHAZ-HOSYLAQJEJ