Heptadecanoic acid - analytical standard , CAS No.506-12-7

CAS: 506-12-7 Cat. No.: H114399 Formula: C₁₇H₃₄O₂ Molecular Weight: 270.45 Beilstein Registry Number: 2376 EC Number: 208-027-1

GRADE & PURITY Analytical standard

Synonyms

Heptadecanoic acid, 98% | margaroate | SCHEMBL5941 | 4-02-00-01193 (Beilstein Handbook Reference) | EC 266-928-5 | margaroic acid | SY010570 | BP-30092 | HEPTADECANOIC-D33 ACID | heptadecoic acid | 8EBAABCC-09B2-43FB-945D-A70E5905BFBE | Daturinic acid | n

Storage

Room temperature

Shipped In

Normal

Overview

Margaric acid (Heptadecanoic acid, C17) may be used as a reference during the analysis of medium-chain fatty acids from biomaterials such as seed oils and plant and animal oils.

Specifications

Synonyms

Heptadecanoic acid, 98% | margaroate | SCHEMBL5941 | 4-02-00-01193 (Beilstein Handbook Reference) | EC 266-928-5 | margaroic acid | SY010570 | BP-30092 | HEPTADECANOIC-D33 ACID | heptadecoic acid | 8EBAABCC-09B2-43FB-945D-A70E5905BFBE | Daturinic acid | n

Specifications & Purity

analytical standard

Biochemical and Physiological Mechanisms

Long chain saturated fatty acid. Metabolite in glutamate and lipid metabolism in vivo. Blood-brain barrier permeable. Orally active.

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Pubchem Sid: 528770203
• Canonical Smiles: CCCCCCCCCCCCCCCCC(=O)O
• IUPAC Name: heptadecanoic acid
• InChIKey: KEMQGTRYUADPNZ-UHFFFAOYSA-N
• INCHI: 1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
• Isomeric SMILES: CCCCCCCCCCCCCCCCC(=O)O
• Molecular Weight: 270.45
• Beilstein: 2376
• Reaxy-Rn: 1781004
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1781004&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: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 220°C/100mmHg
• Melt Point(°C): 59-63°C
• Molecular Weight: 270.500 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 270.256 Da
• Monoisotopic Mass: 270.256 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 190.000
• 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