4-Butylbenzoic acid - ≥99% , CAS No.20651-71-2

CAS: 20651-71-2 Cat. No.: B113385 Formula: C₁₁H₁₄O₂ Peso molecolare: 178.23 Beilstein Registry Number: 2044046 Numero EC: 243-940-9

QUALITÀ & PUREZZA ≥99%

Synonyms

Benzoic acid, 4-butyl- | p-n-Butylbenzoic acid | W-107603 | MFCD00002571 | Z57169481 | EINECS 243-940-9 | STL197591 | AKOS000200682 | p-n-butyl benzoic acid | MFCD00170238 | NCGC00339428-01 | AB01109231-03 | SCHEMBL181230 | DTXSID8066638 | AC-18363 | B024

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

Benzoic acid, 4-butyl- | p-n-Butylbenzoic acid | W-107603 | MFCD00002571 | Z57169481 | EINECS 243-940-9 | STL197591 | AKOS000200682 | p-n-butyl benzoic acid | MFCD00170238 | NCGC00339428-01 | AB01109231-03 | SCHEMBL181230 | DTXSID8066638 | AC-18363 | B024

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

488186509

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186509

Sorrisi canonici

CCCCC1=CC=C(C=C1)C(=O)O

IUPAC Name

4-butylbenzoic acid

InChIKey

JFKUBRAOUZEZSL-UHFFFAOYSA-N

INCHI

1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)

Isomeri SMILES

CCCCC1=CC=C(C=C1)C(=O)O

WGK Germania

3

Peso molecolare

178.23

Beilstein

2044046

Reaxy-Rn

2044046

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044046&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 100-103°C
• Peso molecolare: 178.230 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 20651-71-2, the molecular formula is C11H14O2, and the molecular weight is 178.23 g/mol. InChIKey JFKUBRAOUZEZSL-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.