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

CAS: 2315-68-6 Cat. No.: P160151 Summenformel: C₁₀H₁₂O₂ Molekulargewicht: 164.2 Beilstein Registry Number: 9(3)389 EG-Nummer: 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

Übersicht

Die Adsorptionsdaten von Propylbenzoat wurden durch Frontalanalyse auf einer Symmetrie-C18-Säule mit einer Mischung aus Methanol und Wasser als mobiler Phase ermittelt.

Specifications

Synonyme

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-

Spezifikationen & Reinheit

≥99%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%(GC)

Namen und Kennungen

• Pubchem Sid: 488182303
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182303
• Kanonisches Lächeln: 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
• Isomere SMILES: CCCOC(=O)C1=CC=CC=C1
• WGK Deutschland: 3
• PubChem CID: 16846
• Molekulargewicht: 164.2
• Beilstein: 9(3)389
• Reaxy-Rn: 1863771

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: 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
• 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.5
• Flammpunkt (°F): 208.4 °F
• Flammpunkt (°C): 112°C(lit.)
• Siedepunkt (°C): 230°C
• Schmelzpunkt (°C): -52°C
• Molekulargewicht: 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

Referenzen

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]

Häufig gestellte Fragen

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

This product is supplied at ≥99% 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 2315-68-6, the molecular formula is C10H12O2, and the molecular weight is 164.2 g/mol. InChIKey UDEWPOVQBGFNGE-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.