Methyl 4-methylvalerate - ≥97% , CAS No.2412-80-8

CAS: 2412-80-8 Cat. No.: M464241 Summenformel: C₇H₁₄O₂ Molekulargewicht: 130.18 EG-Nummer: 219-320-9

GRADE & PURITY ≥97%

Synonyms

Methyl isobutylacetate | LMFA07010953 | FEMA No. 2721 | Valeric acid, 4-methyl-, methyl ester | FT-0722229 | Methyl isohexanoate | AKOS008903317 | Pentanoic acid, 4-methyl-, methyl ester | Methyl 4-methylvalerate, >=97% | 4-methylpentanoic acid methyl est

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

Methyl isobutylacetate | LMFA07010953 | FEMA No. 2721 | Valeric acid, 4-methyl-, methyl ester | FT-0722229 | Methyl isohexanoate | AKOS008903317 | Pentanoic acid, 4-methyl-, methyl ester | Methyl 4-methylvalerate, >=97% | 4-methylpentanoic acid methyl est

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

508809661

Kanonisches Lächeln

CC(C)CCC(=O)OC

IUPAC Name

methyl 4-methylpentanoate

InChIKey

KBCOVKHULBZKNY-UHFFFAOYSA-N

INCHI

1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3

Isomere SMILES

CC(C)CCC(=O)OC

Molekulargewicht

130.18

Reaxy-Rn

1744681

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744681&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Methyl 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
• Beschreibung: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• 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

Chemische und physikalische Eigenschaften

• Brechungsindex: n20/D 1.404 (lit.)
• Siedepunkt (°C): 139-140 °C (lit.)
• Molekulargewicht: 130.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 86.900
• 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