2-Hydroxybutyl Methacrylate (mixture of isomers) (stabilized with MEHQ) - ≥97%(GC) , CAS No.13159-51-8

CAS: 13159-51-8 Cat. No.: H404570 Molecular Weight: 158.20 EC Number: 603-497-8

GRADE & PURITY ≥97%(GC)

Synonyms

MFCD19707078 | 2-Propenoic acid, 2-methyl-, 2-hydroxybutyl ester | 2-HYDROXYBUTYL METHACRYLATE | IEVADDDOVGMCSI-UHFFFAOYSA-N | Q27288548 | SCHEMBL137371 | 1,2-Butanediol, 1-methacrylate | DTXSID90402190 | Light ester hob | 2-hydroxybutylmethacrylate | S3W

Storage

Room temperature

Specifications

Synonyms

MFCD19707078 | 2-Propenoic acid, 2-methyl-, 2-hydroxybutyl ester | 2-HYDROXYBUTYL METHACRYLATE | IEVADDDOVGMCSI-UHFFFAOYSA-N | Q27288548 | SCHEMBL137371 | 1, 2-Butanediol, 1-methacrylate | DTXSID90402190 | Light ester hob | 2-hydroxybutylmethacrylate | S3W

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504762971
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762971
• Canonical Smiles: CCC(COC(=O)C(=C)C)O
• IUPAC Name: 2-hydroxybutyl 2-methylprop-2-enoate
• InChIKey: IEVADDDOVGMCSI-UHFFFAOYSA-N
• INCHI: 1S/C8H14O3/c1-4-7(9)5-11-8(10)6(2)3/h7,9H,2,4-5H2,1,3H3
• Isomeric SMILES: CCC(COC(=O)C(=C)C)O
• Alternate CAS: 29721-79-7
• Molecular Weight: 158.20
• Reaxy-Rn: 11343185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11343185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Alpha,beta-unsaturated carboxylic esters
            • Level7 Enoate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
• Direct Parent: Enoate esters
• Alternative Parents: Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enoate ester - Secondary alcohol - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°C): 94 °C
• Boil Point(°C): 98 °C/4 mmHg
• Molecular Weight: 158.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Fusheng Zhang, Gongcui Pei, Baihao Huang, Jianchang Xu, Lijuan Zhang.  (2023)  Exploring release mechanisms by disrupting π–π stacking regions in stable micelles.  Journal of Materials Chemistry B,  11  (38): (9246-9259).  [PMID:37721031] [10.1039/D3TB01388J]