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

CAS: 103-45-7 Cat. No.: P160150 Formula: C₁₀H₁₂O₂ Peso molecolare: 164.2 Beilstein Registry Number: 638179 Numero EC: 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

Panoramica

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

Sinonimi

.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

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

504751422

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

1

RTECS

AJ2220000

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: It is insoluble in paraffin oil, water. Soluble in alcohol, dipropylene glycol, fixed oils, kerosene, propylene glycol.
• Indice di rifrazione: 1.4970 to 1.4990
• Punto di infiammabilità (°F): 110 °C
• Punto di infiammabilità (°C): 110°C
• Punto di ebollizione (°C): 238-239 °C
• Punto di fusione (°C): -31°C
• Peso molecolare: 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

Domande frequenti

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.