Behenic acid - ≥99% , CAS No.112-85-6

CAS: 112-85-6 Cat. No.: B754990 Formula: C₂₂H₄₄O₂ Molecular Weight: 340.58 Beilstein Registry Number: 1792887 EC Number: 204-010-8

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Overview

Behenic acid is a saturated fatty acid used as a chemical intermediate in the synthesis of various compounds. Monomolecular films of stearic and behenic acid were formed on substrates 0.1M in sodium chloride, sodium bicarbonate or sodium phosphate and were investigated by IR analysis

Application:

Behenic acid was used to investigate the phase behavior of long-chain acids in supercritical propane. It was also used in fabrication of metallic Langmuir-Blodgett (LB) films.

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Canonical Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)O

IUPAC Name

docosanoic acid

InChIKey

UKMSUNONTOPOIO-UHFFFAOYSA-N

INCHI

1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O

Molecular Weight

340.58

Beilstein

1792887

Reaxy-Rn

1792887

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1792887&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Very long-chain fatty acids
• Alternative Parents: Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Very long-chain fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
• External Descriptors: Straight chain fatty acids

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: chloroform: soluble 50 mg/mL, clear hexane: soluble
• Refractive Index: 1.427
• Boil Point(°C): 306°C/60mmHg
• Melt Point(°C): 72-80°C
• Molecular Weight: 340.600 g/mol
• XLogP3: 9.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 20
• Exact Mass: 340.334 Da
• Monoisotopic Mass: 340.334 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 250.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 112-85-6, the molecular formula is C22H44O2, and the molecular weight is 340.58 g/mol. InChIKey UKMSUNONTOPOIO-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.