Octyl Dimethyl PABA - ≥98% , CAS No.58817-05-3

CAS: 58817-05-3 Cat. No.: O769237 Summenformel: C₁₇H₂₇NO₂ Molekulargewicht: 277.4 PubChem CID: 42851

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CCCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C
• IUPAC Name: octyl 4-(dimethylamino)benzoate
• InChIKey: YAGMLECKUBJRNO-UHFFFAOYSA-N
• INCHI: 1S/C17H27NO2/c1-4-5-6-7-8-9-14-20-17(19)15-10-12-16(13-11-15)18(2)3/h10-13H,4-9,14H2,1-3H3
• Isomere SMILES: CCCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C
• PubChem CID: 42851
• Molekulargewicht: 277.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 277.400 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 277.204 Da
• Monoisotopic Mass: 277.204 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 258.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 58817-05-3, the molecular formula is C17H27NO2, and the molecular weight is 277.4 g/mol. InChIKey YAGMLECKUBJRNO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.