Propyl Benzoate - ≥99%(GC) , CAS No.2315-68-6

CAS: 2315-68-6 Cat. No.: P160151 Peso molecular: 164.2 Beilstein Registry Number: 9(3)389 Número EC: 219-020-8 PubChem CID: 16846

GRADE & PURITY ≥99%(GC)

Synonyms

EN300-7794258 | J-015014 | NCGC00159383-03 | NCGC00159383-04 | NCGC00159383-02 | AI3-01973 | n-propyl benzenecarboxylate | NSC 229333 | Benzoic acid, propyl ester | EINECS 219-020-8 | UNII-VWK210B7WS | VWK210B7WS | Benzoic acid-propyl ester | B0076 | CAS-

Storage

Room temperature

Shipped In

Normal

Descripción general

The adsorption data of propyl benzoate was obtained by frontal analysis on a symmetry-C18 column by a mixture of methanol and water as the mobile phase.

Specifications

Sinónimos

EN300-7794258 | J-015014 | NCGC00159383-03 | NCGC00159383-04 | NCGC00159383-02 | AI3-01973 | n-propyl benzenecarboxylate | NSC 229333 | Benzoic acid, propyl ester | EINECS 219-020-8 | UNII-VWK210B7WS | VWK210B7WS | Benzoic acid-propyl ester | B0076 | CAS-

Especificaciones y pureza

≥99%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%(GC)

Nombres e identificadores

• Pubchem Sid: 488182303
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182303
• Sonrisas canónicas: CCCOC(=O)C1=CC=CC=C1
• IUPAC Name: propyl benzoate
• InChIKey: UDEWPOVQBGFNGE-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• Isómeros SMILES: CCCOC(=O)C1=CC=CC=C1
• WGK Alemania: 3
• PubChem CID: 16846
• Peso molecular: 164.2
• Beilstein: 9(3)389
• Reaxy-Rn: 1863771

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.5
• Punto de inflamación (°F): 208.4 °F
• Punto de inflamación (°C): 112°C(lit.)
• Punto de ebullición (°C): 230°C
• Punto de fusión (°C): -52°C
• Peso molecular: 164.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 137.000
• 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

Referencias

1. Jie Du, Faqiong Zhao, Baizhao Zeng.  (2021)  Preparation of functionalized graphene and ionic liquid co-doped polypyrrole solid phase microextraction coating for the detection of benzoates preservatives.  TALANTA,      [PMID:33773735] [10.1016/j.talanta.2021.122231]

2. Youhong Ai, Mian Wu, Lulu Li, Faqiong Zhao, Baizhao Zeng.  (2016)  Highly selective and effective solid phase microextraction of benzoic acid esters using ionic liquid functionalized multiwalled carbon nanotubes-doped polyaniline coating.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:26852620] [10.1016/j.chroma.2016.01.072]