4-Heptanone - ≥98% , CAS No.123-19-3

CAS: 123-19-3 Cat. No.: H103840 Fórmula: C₇H₁₄O Peso molecular: 114.19 Beilstein Registry Number: 1699049 Número CE: 204-608-9

GRADE & PURITY ≥98%

Synonyms

AI3-15181 | 4-Heptanone, 98% | Butyrone | Dipropyl ketone | dipropylketon | WLN: 3V3 | AKOS000118993 | MFCD00009403 | UN2710 | 4-01-00-03323 (Beilstein Handbook Reference) | BBL009715 | EINECS 204-608-9 | FT-0618576 | LMFA12000118 | AMY3807 | (n-C3H7)2CO

Storage

Room temperature

Shipped In

FedEx DG Service

Visão geral

Product Description：
4-Heptanone is a volatile constituent of human urine.

Product Application：

4-Heptanone is used as a solvent for nitrocellulose as well as in organic synthesis. It is involved in the preparation of flavorings. It is used as an intermediate in the synthesis of active pharmaceutical ingredients. Further, it is used in paints and coatings. 4-Heptanone was used in the quantitative analysis of 4-Heptanone in urine samples by gas chromatography-mass spectrometry. 4-Heptanone was used to evaluate the enantioselectivity and catalytic ability of the 4-hydroxyacetophenone monooxygenase from Pseudomonas fluorescens ACB.

Specifications

Sinónimos

AI3-15181 | 4-Heptanone, 98% | Butyrone | Dipropyl ketone | dipropylketon | WLN: 3V3 | AKOS000118993 | MFCD00009403 | UN2710 | 4-01-00-03323 (Beilstein Handbook Reference) | BBL009715 | EINECS 204-608-9 | FT-0618576 | LMFA12000118 | AMY3807 | (n-C3H7)2CO

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488183147

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183147

Sorrisos canónicos

CCCC(=O)CCC

IUPAC Name

heptan-4-one

InChIKey

HCFAJYNVAYBARA-UHFFFAOYSA-N

INCHI

1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3

SMILES isoméricas

CCCC(=O)CCC

WGK Alemanha

2

RTECS

MJ5600000

Número UN

2710

Grupo de embalagem

III

Peso molecular

114.19

Beilstein

1699049

Reaxy-Rn

1699049

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699049&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• External Descriptors: Oxygenated hydrocarbons

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: Miscible with alcohol, ligroin and ether. Immiscible with water.
• Índice de refração: 1.407
• Ponto de inflamação (°F): 120.2 °F
• Ponto de inflamação (°C): 48℃
• Ponto de ebulição (°C): 145°C
• Ponto de fusão (°C): -33°C
• Peso molecular: 114.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 114.104 Da
• Monoisotopic Mass: 114.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 58.800
• 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?

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.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 123-19-3, the molecular formula is C7H14O, and the molecular weight is 114.19 g/mol. InChIKey HCFAJYNVAYBARA-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.