trans-2-Methyl-2-pentenoic acid - CAS 16957-70-3
Catalog:
BB012559
Product Name:
trans-2-Methyl-2-pentenoic acid
CAS:
16957-70-3
Synonyms:
2-Methyl-2-pentenoic acid
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1 kg
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IUPAC Name: (E)-2-methylpent-2-enoic acid
Description: Trans-2-Methyl-2-pentenoic acid is an unsaturated analog of the anticonvulsant Valproic Acid and is used for aroma characterization of different beers with different hops.
Molecular Weight: 114.14
Molecular Formula: C6H10O2
Canonical SMILES: CCC=C(C)C(=O)O
InChI: InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+
InChI Key: JJYWRQLLQAKNAD-SNAWJCMRSA-N
Boiling Point: 123-125 °C at 30 mmHg
Melting Point: 26-28 °C
Purity: 95 %
Density: 0.979 g/cm3
Solubility: Slightly soluble in water; soluble in chloroform, carbon disulfide, ether
Appearance: Clear colorless to pale yellow liquid
Storage: Store in a cool, dry place. Store in a tightly closed container. Corrosives area.
MDL: MFCD00002655
LogP: 1.42730
GHS Hazard Statement: H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement: P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word: Danger
Publication Number Title Priority Date
CN-113336637-A Synthesis method of trans-2-methyl-2-pentenoic acid 20210618
RU-2748167-C1 Strawberry food flavoring 20201020
CN-112175182-A Positive photosensitive polyesteramide resin and composition using same 20200930
CN-111728948-A Preparation process of amlodipine besylate tablets 20200819
WO-2021207393-A1 Jellified wet food products and methods for preparing the same 20200408
PMID Publication Date Title Journal
21971204 20111121 In situ ATR-IR study of prochiral 2-methyl-2-pentenoic acid adsorption on Al2O3 and Pd/Al2O3 Physical chemistry chemical physics : PCCP
18784568 20080901 Hepatoprotection and lethality rescue by histone deacetylase inhibitor valproic acid in fatal hemorrhagic shock The Journal of trauma
Complexity: 114
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Exact Mass: 114.068079557
Formal Charge: 0
Heavy Atom Count: 8
Hydrogen Bond Acceptor Count: 2
Hydrogen Bond Donor Count: 1
Isotope Atom Count: 0
Monoisotopic Mass: 114.068079557
Rotatable Bond Count: 2
Topological Polar Surface Area: 37.3 Å2
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 1.4
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