Behenic acid - ≥80% , CAS No.112-85-6

CAS: 112-85-6 Cat. No.: B301463 Formula: C₂₂H₄₄O₂ Molecular Weight: 340.58 Beilstein Registry Number: 1792887 EC Number: 204-010-8

GRADE & PURITY ≥80%

Synonyms

Hydrofol Acid 560|Edenor C 22-85R|CH3-[CH2]20-COOH|Dokosansaeure|n-Docosanoate|CRODACID B|Docosanic acid|Docosansaeure|EXL 5|Prifrac 2989|Behenic acid; Docosanoic acid|docosanoyl alcohol|FA 22:0|BEHENIC ACID (CONSTITUENT OF BORAGE SEED OIL)|BEHENIC ACID [MI]|Behensaeure|Docosanoic acid (Chunks or pellets or flakes)|Glycon B 70|DOCOSANOIC-22,22,22-D3 ACID|Behenic acid|DOCOSANOIC-7,7,8,8-D4 ACID|fatty acid 22:0|BEHENIC ACID [INCI]|Docosanoic acid|Hystrene 5522|Hydrofol 2022-55|AGP-103|CH3-(CH2)20-COOH|NAA 222S|N-DOCOSANOIC ACID|1-Docosanoate|Docosanoic-12,12,13,13-d4 Acid|Hystrene 9022|DOCOSANOIC ACID [HSDB]|C22:0|Docosoic acid|1-Docosanoic acid|ORISTAR BA|B 95|Behenic Acid, Technical|NAA 22S

Storage

Room temperature

Shipped In

Normal

Overview

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

Specifications

Synonyms

Hydrofol Acid 560 | Edenor C 22-85R | CH3-[CH2]20-COOH | Dokosansaeure | n-Docosanoate | CRODACID B | Docosanic acid | Docosansaeure | EXL 5 | Prifrac 2989 | Behenic acid; Docosanoic acid | docosanoyl alcohol | FA 22:0 | BEHENIC ACID (CONSTITUENT OF BORAGE SEED OIL) | BEHENIC ACID [MI] | Behensaeure | Docosanoic acid (Chunks or pellets or Show more

Specifications & Purity

≥80%

Storage

Room temperature

Shipped In

Normal

Purity

≥80%

Names and Identifiers

Pubchem Sid

504751630

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751630

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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMF (~3 mg/ml), hot methanol, water (0.15 mg/ml at 25°C), chloroform, and ethanol (2.18 mg/ml at 25°C).
• 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