3-(p-Tolyl)propionic Acid - ≥98%(GC) , CAS No.1505-50-6

CAS: 1505-50-6 Cat. No.: P138270 Fórmula: C₁₀H₁₂O₂ Peso molecular: 164.2 Número EC: 216-132-9 PubChem CID: 73927

GRADE & PURITY ≥98%(GC)

Synonyms

2-Cyclopentene-1-one | 3-(p-Tolyl)propionic acid, 98% | InChI=1/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12 | NSC 512 | NSC512 | NSC-512 | 3-(p-Tolyl)propionic acid | 3-p-tolylpropanoic acid | (Methoxymethyl)oxirane | 2ay4 | Benzenepro

Storage

Room temperature

Shipped In

Normal

Descripción general

3-(p-Tolyl)propionic acid was used during the coupling of 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide with 4,5-diphenyl-2-(2-p-tolyl-ethyl)-4,5-dihydro-1H-imidazole resin

Specifications

Sinónimos

2-Cyclopentene-1-one | 3-(p-Tolyl)propionic acid, 98% | InChI=1/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12 | NSC 512 | NSC512 | NSC-512 | 3-(p-Tolyl)propionic acid | 3-p-tolylpropanoic acid | (Methoxymethyl)oxirane | 2ay4 | Benzenepro

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

Pubchem Sid

488184835

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184835

Sonrisas canónicas

CC1=CC=C(C=C1)CCC(=O)O

IUPAC Name

3-(4-methylphenyl)propanoic acid

InChIKey

LDYGRLNSOKABMM-UHFFFAOYSA-N

INCHI

1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

Isómeros SMILES

CC1=CC=C(C=C1)CCC(=O)O

WGK Alemania

3

PubChem CID

73927

Peso molecular

164.2

Reaxy-Rn

206164

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Toluenes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Toluene - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 115-118°C
• Peso molecular: 164.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 1505-50-6, the molecular formula is C10H12O2, and the molecular weight is 164.2 g/mol. InChIKey LDYGRLNSOKABMM-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.