2-Phenylethyl Acetate - ≥98%(GC) , CAS No.103-45-7

CAS: 103-45-7 Cat. No.: P160150 Fórmula: C₁₀H₁₂O₂ Peso molecular: 164.2 Beilstein Registry Number: 638179 Número CE: 203-113-5

GRADE & PURITY ≥98%(GC)

Synonyms

.beta.-Phenethyl acetate | Phenylethyl acetate-.beta. | 67733846OW | EC 203-113-5 | UNII-67733846OW | PHENETHYL ACETATE [FHFI] | 2-Phenylethylacetate | beta -phenylethyl acetate | 2-phenylethyl ester | DTXCID5024506 | 2-Phenylethyl acetate, 9CI | Phenethy

Storage

Room temperature

Shipped In

Normal

Visão geral

Natural occurrence: Melon, pineapple, grape, brandy, Arctic bramble, olives and lettuce. Phenethyl acetate is a volatile flavor compound reported to be found in Malaysian cocoa beans, cheddar cheese, wine, brandy, and other grape-derived alcoholic beverages.

Specifications

Sinónimos

.beta.-Phenethyl acetate | Phenylethyl acetate-.beta. | 67733846OW | EC 203-113-5 | UNII-67733846OW | PHENETHYL ACETATE [FHFI] | 2-Phenylethylacetate | beta -phenylethyl acetate | 2-phenylethyl ester | DTXCID5024506 | 2-Phenylethyl acetate, 9CI | Phenethy

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

504751422

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751422

Sorrisos canónicos

CC(=O)OCCC1=CC=CC=C1

IUPAC Name

2-phenylethyl acetate

InChIKey

MDHYEMXUFSJLGV-UHFFFAOYSA-N

INCHI

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

SMILES isoméricas

CC(=O)OCCC1=CC=CC=C1

WGK Alemanha

1

RTECS

AJ2220000

Peso molecular

164.2

Beilstein

638179

Reaxy-Rn

638179

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: acetate ester

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

Propriedades químicas e físicas

• Solubilidade: It is insoluble in paraffin oil, water. Soluble in alcohol, dipropylene glycol, fixed oils, kerosene, propylene glycol.
• Índice de refração: 1.4970 to 1.4990
• Ponto de inflamação (°F): 110 °C
• Ponto de inflamação (°C): 110°C
• Ponto de ebulição (°C): 238-239 °C
• Ponto de fusão (°C): -31°C
• Peso molecular: 164.200 g/mol
• XLogP3: 2.300
• 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

Perguntas frequentes

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 103-45-7, the molecular formula is C10H12O2, and the molecular weight is 164.2 g/mol. InChIKey MDHYEMXUFSJLGV-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.