3,3-Dimethylacrylic Acid - 10mM in DMSO , CAS No.541-47-9

CAS: 541-47-9 Cat. No.: D424626 Peso molecular: 100.12 Beilstein Registry Number: 1720305 Número EC: 208-782-7

GRADE & PURITY 10mM in DMSO

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

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

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CC(=CC(=O)O)C
• IUPAC Name: 3-methylbut-2-enoic acid
• InChIKey: YYPNJNDODFVZLE-UHFFFAOYSA-N
• INCHI: 1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
• Isómeros SMILES: CC(=CC(=O)O)C
• WGK Alemania: 1
• RTECS: GQ5425000
• Número ONU: 3261
• Peso molecular: 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

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.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (no humanos)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°F): 199.4 °F
• Punto de inflamación (°C): 93 °C
• Punto de ebullición (°C): 194-195°C
• Punto de fusión (°C): 65-70°C
• Peso molecular: 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

Referencias

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,      [PMID:37585690] [10.1021/acs.biomac.3c00702]

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,      [PMID:37040694] [10.1021/acs.biomac.3c00134]

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).  [PMID:] [10.1039/D4PY00320A]

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,      [PMID:38684106] [10.1002/adhm.202400346]

5. Zhaozhao Gao, Xingjia Xiang, Meng Yan, Yongqi Liu, Yucheng Wu, Xin Song, Xiangui Lin, Frank E. Löffler, Jun Zeng.  (2025)  Cometabolic defluorination of two poly-fluoroalkyl substances by a new Sphingopyxis isolate.  WATER RESEARCH,      [PMID:41389424] [10.1016/j.watres.2025.125149]

6. Zhaozhao Gao, Meng Yan, Xingjia Xiang, Qing Wang, Yucheng Wu, Xin Song, Xiangui Lin, Frank E. Löffler, Jun Zeng.  (2026)  Colorimetric Fluoride Screen Reveals Defluorination Capacity in Growing Microbial Cultures.  Environmental Science & Technology Letters,      [PMID:] [10.1021/acs.estlett.6c00035]