Butyl valerate - ≥98% , CAS No.591-68-4

CAS: 591-68-4 Cat. No.: B115773 분자식: C₉H₁₈O₂ 분자량: 158.24 EC 번호: 209-728-5

GRADE & PURITY ≥98%

Synonyms

AI3-30051 | AKOS015839693 | BUTYL VALERATE [FHFI] | Valeric Acid Butyl Ester | Butyl valerate, >=98% | DTXSID3060455 | FEMA 2217 | Butyl valerate | EINECS 209-728-5 | CHEBI:89761 | Q3374900 | Valeric acid, butyl ester | AS-56529 | n-BUTYL VALERATE | BuCO2

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

동의어

AI3-30051 | AKOS015839693 | BUTYL VALERATE [FHFI] | Valeric Acid Butyl Ester | Butyl valerate, >=98% | DTXSID3060455 | FEMA 2217 | Butyl valerate | EINECS 209-728-5 | CHEBI:89761 | Q3374900 | Valeric acid, butyl ester | AS-56529 | n-BUTYL VALERATE | BuCO2

사양 및 순도

≥98%

보관 조건

Desiccated,Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

488183443

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183443

정식 스마일

CCCCC(=O)OCCCC

IUPAC Name

butyl pentanoate

InChIKey

OKJADYKTJJGKDX-UHFFFAOYSA-N

INCHI

1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3

이성체 SMILES

CCCCC(=O)OCCCC

WGK 독일

3

분자량

158.24

Reaxy-Rn

1752236

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752236&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Insoluble in water, soluble in alcohol and ether.
• 굴절률: 1.4128
• 발화점(°F): 67 °C
• 발화점(°C): 67°C
• 끓는점(°C): 186-187°C
• 녹는점(°C): -92.8°C
• 분자량: 158.240 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 99.700
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 591-68-4, the molecular formula is C9H18O2, and the molecular weight is 158.24 g/mol. InChIKey OKJADYKTJJGKDX-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.