4-Amylbenzoic Acid - ≥98%(T) , CAS No.26311-45-5

CAS: 26311-45-5 Cat. No.: A135814 Summenformel: C₁₂H₁₆O₂ Molekulargewicht: 192.26 Beilstein Registry Number: 9(3)2551 EG-Nummer: 247-607-9

QUALITÄT & REINHEIT ≥98%(T)

Synonyms

Ertapenemdisodium | p-Pentylbenzoic acid | ET3KL92DDG | Benzoic acid, 4-pentyl- | W-107181 | AC-18364 | NSC 169024 | 4-pentyl benzoic acid | DTXSID6067200 | PS-8327 | 3-09-00-02551 (Beilstein Handbook Reference) | SY036128 | p-n-Amylbenzoic acid | AKOS002

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

Ertapenemdisodium | p-Pentylbenzoic acid | ET3KL92DDG | Benzoic acid, 4-pentyl- | W-107181 | AC-18364 | NSC 169024 | 4-pentyl benzoic acid | DTXSID6067200 | PS-8327 | 3-09-00-02551 (Beilstein Handbook Reference) | SY036128 | p-n-Amylbenzoic acid | AKOS002

Spezifikationen & Reinheit

≥98%(T)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(T)

Namen und Kennungen

Pubchem Sid

488183225

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183225

Kanonisches Lächeln

CCCCCC1=CC=C(C=C1)C(=O)O

IUPAC Name

4-pentylbenzoic acid

InChIKey

CWYNKKGQJYAHQG-UHFFFAOYSA-N

INCHI

1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)

Isomere SMILES

CCCCCC1=CC=C(C=C1)C(=O)O

RTECS

DH6273000

Molekulargewicht

192.26

Beilstein

9(3)2551

Reaxy-Rn

2044798

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044798&ln=

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 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility in water: insoluble Solubility in other solvents: miscible with alcohol and ether
• Schmelzpunkt (°C): 89 °C
• Molekulargewicht: 192.250 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 192.115 Da
• Monoisotopic Mass: 192.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 169.000
• 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

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 26311-45-5, the molecular formula is C12H16O2, and the molecular weight is 192.26 g/mol. InChIKey CWYNKKGQJYAHQG-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.