Ethyl 3-methyl-4-oxocrotonate - CAS 62054-49-3
Catalog: |
BB031398 |
Product Name: |
Ethyl 3-methyl-4-oxocrotonate |
CAS: |
62054-49-3 |
Synonyms: |
ethyl (E)-3-methyl-4-oxobut-2-enoate |
IUPAC Name: | ethyl (E)-3-methyl-4-oxobut-2-enoate |
Description: | Derivative of monoenoic and trienoic analogs of Sorbic Acid with antifungal activity. |
Molecular Weight: | 142.15 |
Molecular Formula: | C7H10O3 |
Canonical SMILES: | CCOC(=O)C=C(C)C=O |
InChI: | InChI=1S/C7H10O3/c1-3-10-7(9)4-6(2)5-8/h4-5H,3H2,1-2H3/b6-4+ |
InChI Key: | YLFXEUMFBVGYEL-GQCTYLIASA-N |
Boiling Point: | 195-202 °C (lit.) |
Purity: | 95 % |
Density: | 1.044 g/mL at 20 °C (lit.) |
Storage: | 2-8 °C |
LogP: | 0.69470 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P273, P280, P302+P352, P305+P351+P338, P310, P321, P332+P313, P362, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-112898147-A | Method for asymmetric synthesis of (13R,14S) -13-hydroxy-14-methylhexadecanoic acid | 20210209 |
US-2014105952-A1 | Carbonyl containing compounds for controlling and repelling cimicidae populations | 20110426 |
US-11116212-B2 | Carbonyl containing compounds for controlling and repelling Cimicidae populations | 20110426 |
WO-2012129702-A1 | Carbonyl containing compounds for controlling and repelling cimicidae populations | 20110329 |
US-2013072555-A1 | Compositions and methods for treating metabolic diseases | 20100120 |
Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 142.062994177 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 142.062994177 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 43.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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