Ethyl 2-methyl-4-oxo-2-cyclohexenecarboxylate - CAS 487-51-4
Catalog: |
BB026586 |
Product Name: |
Ethyl 2-methyl-4-oxo-2-cyclohexenecarboxylate |
CAS: |
487-51-4 |
Synonyms: |
ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate |
IUPAC Name: | ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate |
Description: | Ethyl 2-methyl-4-oxo-2-cyclohexenecarboxylate (CAS# 487-51-4) is a useful research chemical. |
Molecular Weight: | 182.22 |
Molecular Formula: | C10H14O3 |
Canonical SMILES: | CCOC(=O)C1CCC(=O)C=C1C |
InChI: | InChI=1S/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3 |
InChI Key: | VLTANIMRIRCCOQ-UHFFFAOYSA-N |
Boiling Point: | 271.8 ℃ at 760 mmHg |
Density: | 1.078 g/cm3 |
Appearance: | Clear dark yellow liquid |
MDL: | MFCD00001582 |
LogP: | 1.47490 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020099372-A1 | Synthesis and use of 2-ethyl-5,5-dimethyl-cyclohexanol as fragrance and flavor material | 20181112 |
EP-3681463-A1 | Synthesis and use of 2-ethyl-5,5-dimethyl-cyclohexanol as fragrance and flavor material | 20181112 |
EP-3681463-B1 | Synthesis and use of 2-ethyl-5,5-dimethyl-cyclohexanol as fragrance and flavor material | 20181112 |
EP-3868358-A1 | Synthesis and use of 2-ethyl-5,5-dimethyl-cyclohexanol as fragrance and flavor material | 20181112 |
US-2020131162-A1 | Synthesis of 20-nor-salvinorin a | 20170614 |
PMID | Publication Date | Title | Journal |
14671368 | 20031201 | (+/-)-cis-2-Methyl-4-oxocyclohexanecarboxylic acid: catemeric hydrogen bonding in a delta-keto acid derived from Hagemann's ester | Acta crystallographica. Section C, Crystal structure communications |
11741773 | 20020201 | Synthesis and cytotoxic activity of tetracenomycin D and of saintopin analogues | Bioorganic & medicinal chemistry |
Complexity: | 253 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 182.094294304 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.094294304 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 43.4 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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