n-Octanoic acid - PharmPure™, ChP, Ph.Eur., NF , CAS No.124-07-2

CAS: 124-07-2 Cat. No.: GMP1527718 Molecular Weight: 144.21 Beilstein Registry Number: 1747180 EC Number: 204-677-5

GRADE & PURITY PharmPure™, ChP, Ph.Eur., NF

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

PharmPure™, ChP, Ph.Eur., NF

Storage

Room temperature, Desiccated

Shipped In

Normal

Grade

ChP, NF, Ph.Eur., PharmPure™

Names and Identifiers

• Canonical Smiles: CCCCCCCC(=O)O
• IUPAC Name: octanoic acid
• InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
• INCHI: 1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
• Isomeric SMILES: CCCCCCCC(=O)O
• WGK Germany: 1
• RTECS: RH0175000
• UN Number: 3265
• Packing Group: I
• Molecular Weight: 144.21
• Beilstein: 1747180
• Reaxy-Rn: 1747180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747180&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: Medium-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: Medium-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 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

• Freezing Point(°C): 15 °C
• Refractive Index: 1.428
• Flash Point(°F): >230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 238°C
• Melt Point(°C): 15-17°C
• Molecular Weight: 144.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 144.115 Da
• Monoisotopic Mass: 144.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 89.300
• 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