Amyl Hexanoate - ≥98%(GC) , CAS No.540-07-8

CAS: 540-07-8 Cat. No.: A151757 Fórmula: C₁₁H₂₂O₂ Peso molecular: 186.3 Beilstein Registry Number: 2(4)922 Número EC: 208-732-4

GRADE & PURITY ≥98%(GC)

Synonyms

FEMA 2074 | NSC46119 | NSC-46119 | Pentyl ester hexanoic acid | H0106 | NSC 46119 | Amyl capronate | N-AMYL CAPROATE [MI] | Amyl hexanoate, >=98%, FG | WRFZKAGPPQGDDQ-UHFFFAOYSA-N | FEMA No. 2074 | FT-0632344 | Amyl hexanoate | n-Amyl n-hexanoate | Hexano

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FEMA 2074 | NSC46119 | NSC-46119 | Pentyl ester hexanoic acid | H0106 | NSC 46119 | Amyl capronate | N-AMYL CAPROATE [MI] | Amyl hexanoate, >=98%, FG | WRFZKAGPPQGDDQ-UHFFFAOYSA-N | FEMA No. 2074 | FT-0632344 | Amyl hexanoate | n-Amyl n-hexanoate | Hexano

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504752018
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752018
• Sonrisas canónicas: CCCCCC(=O)OCCCCC
• IUPAC Name: pentyl hexanoate
• InChIKey: WRFZKAGPPQGDDQ-UHFFFAOYSA-N
• INCHI: 1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
• Isómeros SMILES: CCCCCC(=O)OCCCCC
• RTECS: MO8421700
• Peso molecular: 186.3
• Beilstein: 2(4)922
• Reaxy-Rn: 1760251
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1760251&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: Wax monoesters

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

Propiedades químicas y físicas

• Índice de refracción: 1.42
• Punto de inflamación (°F): 91°C(lit.)
• Punto de inflamación (°C): 91°C(lit.)
• Punto de ebullición (°C): 226 °C
• Peso molecular: 186.290 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 186.162 Da
• Monoisotopic Mass: 186.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 121.000
• 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. Yu Mu, Jun Huang, Rongqing Zhou, Suyi Zhang, Hui Qin, Hanlan Tang, Qianglin Pan, Huifang Tang.  (2023)  Characterization of the differences in aroma-active compounds in strong-flavor Baijiu induced by bioaugmented Daqu using metabolomics and sensomics approaches.  FOOD CHEMISTRY,      [PMID:37247603] [10.1016/j.foodchem.2023.136429]

2. Jilai Cui, Xiaoting Zhai, Danyang Guo, Wenkai Du, Ting Gao, Jie Zhou, Wilfried G. Schwab, Chuankui Song.  (2021)  Characterization of Key Odorants in Xinyang Maojian Green Tea and Their Changes During the Manufacturing Process.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:34932338] [10.1021/acs.jafc.1c06473]

Preguntas frecuentes

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 540-07-8, the molecular formula is C11H22O2, and the molecular weight is 186.3 g/mol. InChIKey WRFZKAGPPQGDDQ-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.