2-Ethylhexyl Benzoate - ≥99%(GC) , CAS No.5444-75-7

CAS: 5444-75-7 Cat. No.: E156056 Fórmula: C₁₅H₂₂O₂ Peso molecular: 234.34 Número CE: 226-641-8

GRADE & PURITY ≥99%(GC)

Synonyms

HI-ESTER B 508 | 2-Ethyl-1-hexanol benzoate | s12391 | B1977 | UNII-R63ZWW1A13 | NSC 19155 | 2-Ethylhexyl benzoate, AldrichCPR | CAS-5444-75-7 | LS-14436 | DB11291 | Q27287844 | 1-HEXANOL, 2-ETHYL-, BENZOATE | 2-Ethylhexyl benzoate | PD098395 | EINECS 226

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

HI-ESTER B 508 | 2-Ethyl-1-hexanol benzoate | s12391 | B1977 | UNII-R63ZWW1A13 | NSC 19155 | 2-Ethylhexyl benzoate, AldrichCPR | CAS-5444-75-7 | LS-14436 | DB11291 | Q27287844 | 1-HEXANOL, 2-ETHYL-, BENZOATE | 2-Ethylhexyl benzoate | PD098395 | EINECS 226

Especificações e pureza

≥99%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥99%(GC)

Nomes e identificadores

Pubchem Sid

488186824

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186824

Sorrisos canónicos

CCCCC(CC)COC(=O)C1=CC=CC=C1

IUPAC Name

2-ethylhexyl benzoate

InChIKey

UADWUILHKRXHMM-UHFFFAOYSA-N

INCHI

1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3

SMILES isoméricas

CCCCC(CC)COC(=O)C1=CC=CC=C1

Peso molecular

234.34

Reaxy-Rn

1874611

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1874611&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: 1.49
• Ponto de inflamação (°C): 132 °C
• Ponto de ebulição (°C): 170 °C/20 mmHg
• Peso molecular: 234.330 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 234.162 Da
• Monoisotopic Mass: 234.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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 ≥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 5444-75-7, the molecular formula is C15H22O2, and the molecular weight is 234.34 g/mol. InChIKey UADWUILHKRXHMM-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.