17-Bromoheptadecanoic acid - ≥98% , CAS No.13099-35-9

CAS: 13099-35-9 Cat. No.: B586950 Molecular Weight: 349.35

GRADE & PURITY ≥98%

Synonyms

FT-0636793 | SCHEMBL3119100 | 17-Bromoheptadecanecarboxylic acid | EINECS 236-017-7 | 17-Bromoheptadecanoic acid | MFCD00040782 | AKOS037644060 | DTXSID40926997 | 17-Brom-heptadecanoic acid | A806178 | Heptadecanoic acid, 17-bromo- | AS-44270 | 17-Bromohe

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0636793 | SCHEMBL3119100 | 17-Bromoheptadecanecarboxylic acid | EINECS 236-017-7 | 17-Bromoheptadecanoic acid | MFCD00040782 | AKOS037644060 | DTXSID40926997 | 17-Brom-heptadecanoic acid | A806178 | Heptadecanoic acid, 17-bromo- | AS-44270 | 17-Bromohe

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CCCCCCCCBr)CCCCCCCC(=O)O
• IUPAC Name: 17-bromoheptadecanoic acid
• InChIKey: GABSTWMSOFZKEJ-UHFFFAOYSA-N
• INCHI: 1S/C17H33BrO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20)
• Isomeric SMILES: C(CCCCCCCCBr)CCCCCCCC(=O)O
• Molecular Weight: 349.35
• Reaxy-Rn: 1786600
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1786600&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: Halogenated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Long-chain fatty acid - Halogenated fatty acid - Straight chain fatty acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Alkyl halide - Organic oxide - Organic oxygen compound - Alkyl bromide - Carbonyl group - Organobromide - Organooxygen compound - Hydrocarbon derivative - 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: Not available

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

• Molecular Weight: 349.300 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 348.166 Da
• Monoisotopic Mass: 348.166 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 207.000
• 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