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Basic Description
| Synonyms | beta-methylcrotonate | NSC 2549 | Q27117043 | bmse000581 | M0543 | 3-methyl-but-2-enoic acid | 3-methylbut-2-enoic acid | EKV8I38F9I | FT-0616149 | InChI=1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7 | NCGC00256890-01 | .beta.-Methylcrotonic acid | FEMA No. 31 |
|---|---|
| Specifications & Purity | ≥98% |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Fatty Acyls
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Subclass
Fatty acids and conjugates
- Level5 Branched fatty acids
- Level6 Methyl-branched fatty acids
- Level5 Branched fatty acids
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Subclass
Fatty acids and conjugates
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Class
Fatty Acyls
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Superclass
Lipids and lipid-like molecules
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Branched fatty acids |
| Direct Parent | Methyl-branched fatty acids |
| Alternative Parents | Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Methyl-branched fatty acid - Unsaturated fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - 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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
| External Descriptors | Branched fatty acids |
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Associated Targets(non-human)
Hcar2
Hydroxycarboxylic acid receptor 2 (55 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| Pubchem Sid | 488181226 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488181226 |
| IUPAC Name | 3-methylbut-2-enoic acid |
| INCHI | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) |
| InChIKey | YYPNJNDODFVZLE-UHFFFAOYSA-N |
| Smiles | CC(=CC(=O)O)C |
| Isomeric SMILES | CC(=CC(=O)O)C |
| WGK Germany | 1 |
| RTECS | GQ5425000 |
| UN Number | 3261 |
| Molecular Weight | 100.12 |
| Beilstein | 1720305 |
| Reaxy-Rn | 1720305 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720305&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J2418722 |
Certificate of Analysis | Jun 27, 2024 | D102028 |
| J2418723 |
Certificate of Analysis | Jun 27, 2024 | D102028 |
| J2418724 |
Certificate of Analysis | Jun 27, 2024 | D102028 |
| C2514653 |
Certificate of Analysis | Jun 27, 2024 | D102028 |
| J2418725 |
Certificate of Analysis | Jun 27, 2024 | D102028 |
| A2402513 |
Certificate of Analysis | Dec 11, 2023 | D102028 |
| A2402514 |
Certificate of Analysis | Dec 11, 2023 | D102028 |
| A2402532 |
Certificate of Analysis | Dec 11, 2023 | D102028 |
| G2123079 |
Certificate of Analysis | Apr 18, 2023 | D102028 |
| G2123080 |
Certificate of Analysis | Apr 18, 2023 | D102028 |
| G2123082 |
Certificate of Analysis | Apr 18, 2023 | D102028 |
| B2314032 |
Certificate of Analysis | Feb 21, 2023 | D102028 |
| G1725016 |
Certificate of Analysis | Jan 04, 2023 | D102028 |
| L2216835 |
Certificate of Analysis | Dec 21, 2022 | D102028 |
| C1520085 |
Certificate of Analysis | Aug 08, 2022 | D102028 |
| J2009194 |
Certificate of Analysis | Aug 05, 2022 | D102028 |
| J2009195 |
Certificate of Analysis | Aug 05, 2022 | D102028 |
| C2330912 |
Certificate of Analysis | Jul 27, 2021 | D102028 |
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Chemical and Physical Properties
| Solubility | Soluble in water, and methanol. |
|---|---|
| Flash Point(°F) | 199.4 °F |
| Flash Point(°C) | 93 °C |
| Boil Point(°C) | 194-195°C |
| Melt Point(°C) | 65-70°C |
| Molecular Weight | 100.120 g/mol |
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 100.052 Da |
| Monoisotopic Mass | 100.052 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 98.600 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Citations of This Product
| 1. Dongdong Wang, Mu Li, Hanning Zhang, Congshu Feng, Lili Wu, Lesan Yan. (2023) A Novel Redox-Sensitive Drug Delivery System Based on Trimethyl-Locked Polycarbonate. BIOMACROMOLECULES, 24 (9): (4303–4315). |
| 2. Jinhai Xie, Shuangyu Tian, Hanning Zhang, Congshu Feng, Yingchao Han, Honglian Dai, Lesan Yan. (2023) A Novel NQO1 Enzyme-Responsive Polyurethane Nanocarrier for Redox-Triggered Intracellular Drug Release. BIOMACROMOLECULES, 24 (5): (2225–2236). |
| 3. Shuai Yang, Jinhai Xie, Dongdong Wang, Shuangyu Tian, Yaodong Di, Lesan Yan. (2024) A dual-responsive polyurethane nanocarrier for drug release triggered by intracellular GSH and NQO1 enzyme. Polymer Chemistry, 15 (24): (2513-2527). |
| 4. Mingjie Sun, Yang Lu, Hongrui Zhang, Weiqian Jiang, Wenzhao Wang, Xiao Huang, Shichun Zhang, Dulei Xiang, Boyu Tang, Yu Chen, Tingmei Chen, Chengjie Lian, Jian Zhang. (2024) Multifunctional Composite Scaffold with Nanosilver, Graphene Oxide, and Macrophage Membrane Vesicles for Sequential Treatment of Infected Bone Defects. Advanced Healthcare Materials, (2400346). |
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