Diethyl benzylidenemalonate - CAS 5292-53-5
Catalog: |
BB027987 |
Product Name: |
Diethyl benzylidenemalonate |
CAS: |
5292-53-5 |
Synonyms: |
diethyl 2-benzylidenepropanedioate |
IUPAC Name: | diethyl 2-benzylidenepropanedioate |
Description: | Diethyl benzylidenemalonate (CAS# 5292-53-5) is a useful research chemical. |
Molecular Weight: | 248.27 |
Molecular Formula: | C14H16O4 |
Canonical SMILES: | CCOC(=O)C(=CC1=CC=CC=C1)C(=O)OCC |
InChI: | InChI=1S/C14H16O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 |
InChI Key: | VUWPIBNKJSEYIN-UHFFFAOYSA-N |
Boiling Point: | 215-217 °C / 30 mmHg (lit.) |
Purity: | 98+ % |
Density: | 1.107 g/cm3 |
MDL: | MFCD00009149 |
LogP: | 2.19620 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P322, P330, P337+P313, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021180839-A1 | Anti-aging care composition comprising perfumes | 20200313 |
KR-102137947-B1 | Composition for blocking blue-light | 20200306 |
KR-102174587-B1 | Cosmetic composition of oil-in-water type for blocking harmful rays | 20200306 |
KR-102174588-B1 | Cosmetic composition of water-in-oil type for blocking harmful rays | 20200306 |
CN-113382738-A | Skin treatment methods and compositions for transdermal delivery of active agents | 20200110 |
PMID | Publication Date | Title | Journal |
21588242 | 20100703 | Diethyl 4-hy-droxy-4-methyl-6-oxo-2-phenyl-cyclo-hexane-1,3-dicarboxyl-ate | Acta crystallographica. Section E, Structure reports online |
21580591 | 20100306 | Diethyl 2-[(N-benzyl-N-methyl-amino)(phen-yl)meth-yl]propane-dioate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 294 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 248.10485899 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 248.10485899 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 52.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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