Pentadecanoic Acid - ≥95% , CAS No.1002-84-2

CAS: 1002-84-2 Cat. No.: P400376 分子式: C₁₅H₃₀O₂ 分子量: 242.4 Beilstein Registry Number: 1773831 EC番号: 213-693-1

GRADE & PURITY ≥95%

Synonyms

Pentadecanoic acid, >=99% | 9B1C70C0-EF6E-4FCF-A3D3-DACCDCCF791C | n-Pentadecanoicacid | P0035 | BRN 1773831 | C15:0 | H10804 | NCGC00258749-01 | UNII-CCW02D961F | BP-27916 | CHEBI:42504 | Pentadecylic acid | tetradecylcarboxylic acid | CCW02D961F | EINEC

Storage

Room temperature

Specifications

同義語

Pentadecanoic acid, >=99% | 9B1C70C0-EF6E-4FCF-A3D3-DACCDCCF791C | n-Pentadecanoicacid | P0035 | BRN 1773831 | C15:0 | H10804 | NCGC00258749-01 | UNII-CCW02D961F | BP-27916 | CHEBI:42504 | Pentadecylic acid | tetradecylcarboxylic acid | CCW02D961F | EINEC

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

パブケム・シド

488181909

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488181909

カノニカル・スマイル

CCCCCCCCCCCCCCC(=O)O

IUPAC Name

pentadecanoic acid

InChIKey

WQEPLUUGTLDZJY-UHFFFAOYSA-N

INCHI

1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

異性体SMILES

CCCCCCCCCCCCCCC(=O)O

WGKドイツ

3

RTECS

RZ1925000

分子量

242.4

Beilstein

1773831

Reaxy-Rn

1773831

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1773831&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: 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: 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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 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

関連ターゲット（人間）

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

作用メカニズム

化学的性質と物理的性質

• 引火点（°C）: >113°C
• 沸点（°C）: 339 °C
• 融点（°C）: 51-53°C
• 分子量: 242.400 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 242.225 Da
• Monoisotopic Mass: 242.225 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 166.000
• 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