3,3-Dimethylacrylic acid - CAS 541-47-9
Catalog: |
BB028522 |
Product Name: |
3,3-Dimethylacrylic acid |
CAS: |
541-47-9 |
Synonyms: |
3-methylbut-2-enoic acid |
Application: |
3-Methylcrotonic acid is used as a starting material to synthesize 3-Methylcrotonyl-CoA, an intermediate in the metabolism of Leucine. |
IUPAC Name: | 3-methylbut-2-enoic acid |
Description: | 3,3-Dimethylacrylic acid is an unsaturated fatty acid found in the pheromones of mealybug species, which can be used as a starting material in the synthesis of 3-Methylcrotonyl-CoA. |
Molecular Weight: | 100.12 |
Molecular Formula: | C5H8O2 |
Canonical SMILES: | CC(=CC(=O)O)C |
InChI: | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) |
InChI Key: | YYPNJNDODFVZLE-UHFFFAOYSA-N |
Boiling Point: | 194-195 °C |
Melting Point: | 66-69 °C |
Purity: | 98.0 % |
Density: | 0.969 g/cm3 |
Appearance: | Powder |
MDL: | MFCD00004366 |
LogP: | 1.03720 |
GHS Hazard Statement: | H314 (21.56%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-107785609-B | Method for preparing all-solid-state polymer electrolyte and secondary lithium battery containing electrolyte | 20171031 |
US-2016257709-A1 | Hemiasterlin derivatives for conjugation and therapy | 20150130 |
EP-2960319-A2 | Hydrocarbyl soluble quaternary ammonium carboxylates and fuel compositions containing them | 20140625 |
WO-2015184289-A1 | Integrated methods for chemical synthesis | 20140530 |
WO-2015176267-A1 | Antidiabetic tricyclic compounds | 20140522 |
PMID | Publication Date | Title | Journal |
22683356 | 20120907 | Structure and catalytic mechanism of a cyclic dipeptide prenyltransferase with broad substrate promiscuity | Journal of molecular biology |
22309250 | 20120323 | STAT-3 inhibitory bisabolanes from Carthamus glaucus | Journal of natural products |
22194447 | 20120301 | Bacterial degradation of tert-amyl alcohol proceeds via hemiterpene 2-methyl-3-buten-2-ol by employing the tertiary alcohol desaturase function of the Rieske nonheme mononuclear iron oxygenase MdpJ | Journal of bacteriology |
20882351 | 20120101 | The 3-methylglutaconic acidurias: what's new? | Journal of inherited metabolic disease |
22457589 | 20120101 | Optic neuritis in a child with biotinidase deficiency: case report and literature review | Clinical ophthalmology (Auckland, N.Z.) |
Complexity: | 98.6 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 100.052429494 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 100.052429494 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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