Ethyl 3-Methylcrotonate - ≥97%(GC) , CAS No.638-10-8

CAS: 638-10-8 Cat. No.: E156154 Formula: C₇H₁₂O₂ Molecular Weight: 128.17 Beilstein Registry Number: 2(4)1556 EC Number: 211-319-1

GRADE & PURITY ≥97%(GC)

Synonyms

3-Methyl-2-butenoic Acid Ethyl Ester | Ethyl 3,3-dimethylacrylate, 98% | InChI=1/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3 | NSC 61853 | EINECS 211-319-1 | MFCD00009187 | FT-0668321 | M1441 | O11780 | A834532 | Ethyl beta-methylcrotonate | NSC99208 | NSC-9

Storage

Room temperature

Shipped In

Normal

Overview

Ion-molecule reactions between the O=P(OCH3)2+phosphonium ions and ethyl 3,3-dimethylacrylate has been investigated by quadrupole ion trap mass spectrometery
Ethyl 3,3-dimethylacrylate was used in the synthesis of: . 3-benzylmercupto-3-methylbutanoic acid ethylester . cis-2-cyano-3,3-dimethylcyclopropanecarboxylic acid, precursor for the synthesis of cis-pyrethroids . 1-[13CD3]-9-cis-retinoic acid

Specifications

Synonyms

3-Methyl-2-butenoic Acid Ethyl Ester | Ethyl 3,3-dimethylacrylate, 98% | InChI=1/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3 | NSC 61853 | EINECS 211-319-1 | MFCD00009187 | FT-0668321 | M1441 | O11780 | A834532 | Ethyl beta-methylcrotonate | NSC99208 | NSC-9

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

Pubchem Sid

488181689

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181689

Canonical Smiles

CCOC(=O)C=C(C)C

IUPAC Name

ethyl 3-methylbut-2-enoate

InChIKey

UTXVCHVLDOLVPC-UHFFFAOYSA-N

INCHI

1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3

Isomeric SMILES

CCOC(=O)C=C(C)C

WGK Germany

2

RTECS

GQ5750000

UN Number

3272

Packing Group

III

Molecular Weight

128.17

Beilstein

2(4)1556

Reaxy-Rn

1744854

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744854&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• 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: 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 - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Insoluble in water
• x_refractive_index: 1.436
• x_flash_point_drop_fahrenheit: 93.2 °F
• x_flash_point_drop_centigrade: 43°C
• x_boil_point_char: 154-155°C
• Molecular Weight: 128.169 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 128.084 Da
• Monoisotopic Mass: 128.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 121.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 638-10-8, the molecular formula is C7H12O2, and the molecular weight is 128.17 g/mol. InChIKey UTXVCHVLDOLVPC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.