trans-2-Pentenoic acid - CAS 13991-37-2
Catalog: |
BB009004 |
Product Name: |
trans-2-Pentenoic acid |
CAS: |
13991-37-2 |
Synonyms: |
2-Pentenoic acid, (2E)-; (2E)-2-Pentenoic acid; 2-Pentenoic acid, (E)-; (2E)-Pent-2-enoic acid; (E)-2-Pentenoic acid |
Related CAS: | 626-98-2 (rac-isomer)
|
IUPAC Name: | (E)-pent-2-enoic acid |
Description: | trans-2-Pentenoic Acid has been used in preparation of new nonsteroidal human androgen receptor (hAR) agonists from an hAR antagonist pharmacophore, 2(1H)-piperidino[3,2-g]quinolinone. |
Molecular Weight: | 100.12 |
Molecular Formula: | C5H8O2 |
Canonical SMILES: | CCC=CC(=O)O |
InChI: | InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+ |
InChI Key: | YIYBQIKDCADOSF-ONEGZZNKSA-N |
Boiling Point: | 174-175°C |
Purity: | ≥95% |
Density: | 1.008±0.06 g/cm3 |
Solubility: | 62.9 mg/mL at 20 °C |
Appearance: | Clear Colorless to Light Yellow Liquid |
Storage: | Store at RT |
MDL: | MFCD00002704 |
LogP: | 1.03720 |
GHS Hazard Statement: | H302 (88.64%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
21167710 | 20110501 | Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A) | Bioorganic & medicinal chemistry letters |
20513157 | 20101102 | γ-Valerolactone ring-opening and decarboxylation over SiO2/Al2O3 in the presence of water | Langmuir : the ACS journal of surfaces and colloids |
20954085 | 20101001 | A new labdanic norditerpene from Pinus sylvestris | Natural product research |
20617125 | 20100627 | Extension of the PNA world by functionalized PNA monomers eligible candidates for inverse Diels Alder Click Chemistry | International journal of medical sciences |
20480484 | 20100614 | Pentenoic acid pathways for cellulosic biofuels | Angewandte Chemie (International ed. in English) |
Complexity: | 84.1 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
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: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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