Behenic acid - technical grade, ≥85% , CAS No.112-85-6

CAS: 112-85-6 Cat. No.: B105674 分子式: C₂₂H₄₄O₂ 分子量: 340.58 Beilstein Registry Number: 1792887 EC番号: 204-010-8

GRADE & PURITY Technical grade, ≥85%

Synonyms

B1248 | Hydrofol Acid 560 | 1219804-98-4 | A854667 | C08281 | 1193721-65-1 | Edenor C 22-85R | CH3-[CH2]20-COOH | H390488X0A | Dokosansaeure | DTXSID3026930 | HSDB 5578 | D0963 | n-Docosanoate | Behenic acid, 99% | CRODACID B | Behenic acid, analytical st

Storage

Room temperature

Shipped In

Normal

概要

Behenic acid is used to give hair conditioners and moisturizers their smoothing properties. It is also used to investigate the phase behavior of long-chain acids in supercritical propane.

Specifications

同義語

B1248 | Hydrofol Acid 560 | 1219804-98-4 | A854667 | C08281 | 1193721-65-1 | Edenor C 22-85R | CH3-[CH2]20-COOH | H390488X0A | Dokosansaeure | DTXSID3026930 | HSDB 5578 | D0963 | n-Docosanoate | Behenic acid, 99% | CRODACID B | Behenic acid, analytical st

仕様と純度

technical grade, ≥85%

保管条件

Room temperature

入荷

Normal

等級

工業用グレード

純度

≥85%

名前と識別子

• パブケム・シド: 508813341
• カノニカル・スマイル: 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)
• 異性体SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O
• 分子量: 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
    • 分類 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

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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)

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関連ターゲット（非人間）

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Hdac6 Histone deacetylase 6 (222 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)

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BCHE Cholinesterase (8742 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: 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).
• 屈折率: 1.427
• 沸点（°C）: 306°C/60mmHg
• 融点（°C）: 72-80°C
• 分子量: 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