Methyl 3-hydroxyoctanoate - ≥98% , CAS No.85549-54-8

CAS: 85549-54-8 Cat. No.: M275874 Formula: C₉H₁₈O₃ Molecular Weight: 174.24

GRADE & PURITY ≥98%

Synonyms

DTXSID70276098 | DL-B-HYDROXYCAPRYLIC ACID METHYL ESTER | Methyl 3-hydroxyoctanoate | 3-Hydroxy C8:0 methyl ester | Octanoic acid, 3-hydroxy-, methyl ester | AKOS006271868 | UQU7C4XEV7 | SS-4994 | UNII-UQU7C4XEV7 | METHYL 3-HYDROXYCAPRYLATE | EINECS 230-9

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

DTXSID70276098 | DL-B-HYDROXYCAPRYLIC ACID METHYL ESTER | Methyl 3-hydroxyoctanoate | 3-Hydroxy C8:0 methyl ester | Octanoic acid, 3-hydroxy-, methyl ester | AKOS006271868 | UQU7C4XEV7 | SS-4994 | UNII-UQU7C4XEV7 | METHYL 3-HYDROXYCAPRYLATE | EINECS 230-9

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

3-Hydroxyoctanoic acid derivative. Polyester. Medium-chain-length 3-hydroxyalkanoate.

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756679
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756679
• Canonical Smiles: CCCCCC(CC(=O)OC)O
• IUPAC Name: methyl 3-hydroxyoctanoate
• InChIKey: FHWBTAQRRDZDIY-UHFFFAOYSA-N
• INCHI: 1S/C9H18O3/c1-3-4-5-6-8(10)7-9(11)12-2/h8,10H,3-7H2,1-2H3
• Isomeric SMILES: CCCCCC(CC(=O)OC)O
• Molecular Weight: 174.24
• Reaxy-Rn: 1722867
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722867&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 Beta hydroxy acids and derivatives Methyl esters Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Beta-hydroxy acid - Fatty acid ester - Fatty acid methyl ester - Hydroxy acid - Methyl ester - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - 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

• Solubility: Soluble in ethanol
• Molecular Weight: 174.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 174.126 Da
• Monoisotopic Mass: 174.126 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 123.000
• 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