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Methyl tiglate - Reagent Grade, high purity , CAS No.41725-90-0
Basic Description
Synonyms
methyl (E)-2-methylbut-2-enoate | Methyl alpha-methylcrotonate | Methyl trans-2-methylcrotonate | NSC 55277 | NCGC00015753-04 | EN300-98186 | AI3-35988 | Tiglic acid, methyl ester | Methyl 2-methylcrotonate | SCHEMBL306388 | METHYLTIGLATE | T0248 | methyl
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acid esters
Intermediate Tree Nodes
Not available
Direct Parent
Fatty acid esters
Alternative Parents
Methyl esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl (E)-2-methylbut-2-enoate
INCHI
InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+
InChIKey
YYJWBYNQJLBIGS-SNAWJCMRSA-N
Smiles
CC=C(C)C(=O)OC
Isomeric SMILES
C/C=C(\C)/C(=O)OC
UN Number
3272
Molecular Weight
114.14
Reaxy-Rn
1741597
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741597&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
95.0 °F - closed cup
Flash Point(°C)
35 °C - closed cup
Molecular Weight
114.140 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
114.068 Da
Monoisotopic Mass
114.068 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
114.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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