β-Methyllevulinic Acid - ≥98% , CAS No.6628-79-1

CAS: 6628-79-1 Cat. No.: B152315 분자식: C₆H₁₀O₃ 분자량: 130.14 EC 번호: 672-634-1

등급 & 순도 ≥98%

Synonyms

Beta-methyl levulinic acid|beta-Methyllevulinic Acid|3-Methyllevulinic acid|Levulinic acid, 3-methyl|Pentanoic acid, 3-methyl-4-oxo-|3-Acetyl-n-butyric acid|b-methyl levulinic acid|3-Acetylbutyric Acid|3-Methyl-4-oxopentanoic acid|3-methyl-4-oxo-pentanoic acid

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

사양

동의어

Beta-methyl levulinic acid | beta-Methyllevulinic Acid | 3-Methyllevulinic acid | Levulinic acid, 3-methyl | Pentanoic acid, 3-methyl-4-oxo- | 3-Acetyl-n-butyric acid | b-methyl levulinic acid | 3-Acetylbutyric Acid | 3-Methyl-4-oxopentanoic acid | 3-methyl-4-oxo-pentanoic acid

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥98%

이름과 식별자

Pubchem Sid

504758082

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758082

정식 스마일

CC(CC(=O)O)C(=O)C

IUPAC Name

3-methyl-4-oxopentanoic acid

InChIKey

NFIWUVRBASXMGK-UHFFFAOYSA-N

INCHI

1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)

이성체 SMILES

CC(CC(=O)O)C(=O)C

분자량

130.14

Reaxy-Rn

1722443

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722443&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Short-chain keto acids and derivatives Methyl-branched fatty acids Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Methyl-branched fatty acid - Short-chain keto acid - Branched fatty acid - Fatty acyl - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - 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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• 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

• 감도: Hygroscopic
• 끓는점(°C): 242°C(lit.)
• 녹는점(°C): 32 °C
• 분자량: 130.139 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 128.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 6628-79-1, the molecular formula is C6H10O3, and the molecular weight is 130.14 g/mol. InChIKey NFIWUVRBASXMGK-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.