Diethyl ethylmalonate - CAS 133-13-1
Catalog: |
BB007701 |
Product Name: |
Diethyl ethylmalonate |
CAS: |
133-13-1 |
Synonyms: |
diethyl 2-ethylpropanedioate |
IUPAC Name: | diethyl 2-ethylpropanedioate |
Description: | Diethyl ethylmalonate (CAS# 133-13-1) is used in the synthesis of HIV-1 reverse transcriptase inhibitors. Also used in the preparation of Peloruside A, a novel antimitotic agent used as a potential anti-cancer agent. |
Molecular Weight: | 188.22 |
Molecular Formula: | C9H16O4 |
Canonical SMILES: | CCC(C(=O)OCC)C(=O)OCC |
InChI: | InChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3 |
InChI Key: | VQAZCUCWHIIFGE-UHFFFAOYSA-N |
Boiling Point: | 75-77 ℃ (5 mmHg) |
Melting Point: | 0ºC |
Flash Point: | 88ºC |
Purity: | 97 % |
Density: | 1.004 g/cm3 |
Appearance: | Clear colourless liquid |
Storage: | Store below 30 ℃. |
MDL: | MFCD00009167 |
LogP: | 1.13880 |
Refractive Index: | 1.415-1.417 |
Stability: | Stable under normal temperatures and pressures. |
Vapor Pressure: | 0.18mmHg at 25°C |
GHS Hazard Statement: | H227 (100%): Combustible liquid [Warning Flammable liquids] |
Precautionary Statement: | P210, P280, P370+P378, P403, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
15064792 | 20040421 | Selective addition to [60]fullerene of two different radicals generated from Mn(III)-based radical reaction | Organic & biomolecular chemistry |
Complexity: | 159 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 188.10485899 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 188.10485899 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 52.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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