Diethyl benzylmalonate - CAS 607-81-8
Catalog: |
BB030807 |
Product Name: |
Diethyl benzylmalonate |
CAS: |
607-81-8 |
Synonyms: |
diethyl 2-benzylpropanedioate |
IUPAC Name: | diethyl 2-benzylpropanedioate |
Description: | Diethyl benzylmalonate (CAS# 607-81-8) is a compound useful in organic synthesis. |
Molecular Weight: | 250.29 |
Molecular Formula: | C14H18O4 |
Canonical SMILES: | CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC |
InChI: | InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3 |
InChI Key: | ICZLTZWATFXDLP-UHFFFAOYSA-N |
Boiling Point: | 300 °C / 760 mmHg |
Density: | 1.064 g/cm3 |
Appearance: | Colourless liquid |
Storage: | Sealed in dry. Room temperature. |
MDL: | MFCD00009166 |
LogP: | 1.97150 |
GHS Hazard Statement: | H315 (33.33%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21579078 | 20100402 | Diethyl 2-[phen-yl(pyrazol-1-yl)meth-yl]propane-dioate | Acta crystallographica. Section E, Structure reports online |
15366843 | 20040922 | Degradation of malathion, in aqueous extracts of asparagus (Asparagus officinalis) | Journal of agricultural and food chemistry |
Complexity: | 251 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 250.12050905 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 250.12050905 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 52.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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