Methyl 3-hydroxyoctadecanoate - ≥95% , CAS No.14531-40-9

CAS: 14531-40-9 Cat. No.: M338879 Formula: C₁₉H₃₈O₃ Molecular Weight: 314.50

GRADE & PURITY ≥95%

Synonyms

SCHEMBL3127385 | Octadecanoic acid, 3-hydroxy-, methyl ester | J-008085 | Methyl 3-Hydroxyoctadecanoate, (C18) | DTXSID10337117 | PD078033 | 3-Hydroxyoctadecanoic acid methyl ester | Methyl 3-hydroxyoctadecanoate | AKOS030240075 | XIGHAQIRKIFLFB-UHFFFAOYS

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL3127385 | Octadecanoic acid, 3-hydroxy-, methyl ester | J-008085 | Methyl 3-Hydroxyoctadecanoate, (C18) | DTXSID10337117 | PD078033 | 3-Hydroxyoctadecanoic acid methyl ester | Methyl 3-hydroxyoctadecanoate | AKOS030240075 | XIGHAQIRKIFLFB-UHFFFAOYS

Specifications & Purity

≥95%

Storage

Store at -20°C

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

• Pubchem Sid: 528759206
• Canonical Smiles: CCCCCCCCCCCCCCCC(CC(=O)OC)O
• IUPAC Name: methyl 3-hydroxyoctadecanoate
• InChIKey: XIGHAQIRKIFLFB-UHFFFAOYSA-N
• INCHI: 1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19(21)22-2/h18,20H,3-17H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCCC(CC(=O)OC)O
• Alternate CAS: 2420-36-2
• Molecular Weight: 314.50
• Reaxy-Rn: 1791736
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1791736&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: Long-chain 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: Long chain 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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 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, and methanol.
• Refractive Index: n20D1.46 (Predicted)
• Boil Point(°C): >300° C
• Melt Point(°C): 52-54° C
• Molecular Weight: 314.500 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 17
• Exact Mass: 314.282 Da
• Monoisotopic Mass: 314.282 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 241.000
• 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