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

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

등급 & 순도 ≥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

개요

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

사양

동의어

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

사양 및 순도

≥97%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥97%(GC)

이름과 식별자

Pubchem Sid

488181689

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

WGK 독일

2

RTECS

GQ5750000

UN 번호

3272

포장 그룹

III

분자량

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
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Insoluble in water
• 굴절률: 1.436
• 발화점(°F): 93.2 °F
• 발화점(°C): 43°C
• 끓는점(°C): 154-155°C
• 분자량: 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

자주 묻는 질문

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.