Methyl 6-hydroxyhexanoate - ≥95% , CAS No.4547-43-7

CAS: 4547-43-7 Cat. No.: M589165 Molecular Weight: 146.18 EC Number: 610-255-5

GRADE & PURITY ≥95%

Synonyms

AKOS006274124 | FS-6586 | 6-hydroxycaproic acid methyl ester | FT-0723017 | A872377 | SY201227 | 6-Hydroxy-Hexanoic Acid Methyl Ester;6-Hydroxycaproic acid methyl ester;Hexanoic acid, 6-hydroxy-, methyl ester | 6-HYDROXYHEXANOIC ACID METHYL ESTER | 6-hydr

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS006274124 | FS-6586 | 6-hydroxycaproic acid methyl ester | FT-0723017 | A872377 | SY201227 | 6-Hydroxy-Hexanoic Acid Methyl Ester;6-Hydroxycaproic acid methyl ester;Hexanoic acid, 6-hydroxy-, methyl ester | 6-HYDROXYHEXANOIC ACID METHYL ESTER | 6-hydr

Specifications & Purity

≥95%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CCCCCO
• IUPAC Name: methyl 6-hydroxyhexanoate
• InChIKey: YDJZXHZRXDLCEH-UHFFFAOYSA-N
• INCHI: 1S/C7H14O3/c1-10-7(9)5-3-2-4-6-8/h8H,2-6H2,1H3
• Isomeric SMILES: COC(=O)CCCCCO
• Molecular Weight: 146.18
• Reaxy-Rn: 1752060
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752060&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Fatty acid methyl esters Methyl esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Fatty acid methyl ester - Fatty acid ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
• 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

• Molecular Weight: 146.180 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 146.094 Da
• Monoisotopic Mass: 146.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 90.900
• 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