2-Ethylhexanal - ≥95%(GC) , CAS No.123-05-7

CAS: 123-05-7 Cat. No.: E156034 Formula: C₈H₁₆O Molecular Weight: 128.22 Beilstein Registry Number: 1700560 EC Number: 204-596-5

GRADE & PURITY ≥95%(GC)

Synonyms

2-Ethylhexylaldehyde | 2-Ethylhexaldehyde | NCGC00256965-01 | ETHYLHEXALDEHYDE | ethylhexanal | MFCD00006987 | VS-02601 | 2-EH | CCRIS 4643 | CHEBI:87809 | AI3-26805 | NSC 42871 | .alpha.-Ethylcaproaldehyde | 2-Ethylhexanal | 2-ethyl-hexanal | Ethylbutyla

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

2-Ethylhexanal is an aliphatic aldehyde used as an intermediate to produce various useful products such as perfumes, disinfectants, paints, warning agents, insecticides, and leak detectors.
2-Ethylhexanal can be used as: A reductant in the Mukaiyama epoxidation of cis-cyclooctene. A reactant in the Horner-Wadsworth-Emmons reaction to synthesize cis-α,β-unsaturated amides. A starting material to synthesize 2-ethylhexanoic acid using manganese(II) acetate as a catalyst.

Specifications

Synonyms

2-Ethylhexylaldehyde | 2-Ethylhexaldehyde | NCGC00256965-01 | ETHYLHEXALDEHYDE | ethylhexanal | MFCD00006987 | VS-02601 | 2-EH | CCRIS 4643 | CHEBI:87809 | AI3-26805 | NSC 42871 | .alpha.-Ethylcaproaldehyde | 2-Ethylhexanal | 2-ethyl-hexanal | Ethylbutyla

Specifications & Purity

≥95%(GC)

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥95%(GC)

Names and Identifiers

Pubchem Sid

504753434

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753434

Canonical Smiles

CCCCC(CC)C=O

IUPAC Name

2-ethylhexanal

InChIKey

LGYNIFWIKSEESD-UHFFFAOYSA-N

INCHI

1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3

Isomeric SMILES

CCCCC(CC)C=O

WGK Germany

1

RTECS

MN7525000

UN Number

1191

Packing Group

III

Molecular Weight

128.22

Beilstein

1700560

Reaxy-Rn

1700556

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Medium-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Medium-chain aldehydes
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
• 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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water（0.7 g/l，20 °C）。
• Sensitivity: air sensitive
• Refractive Index: 1.42
• Flash Point(°F): 111.2 °F
• Flash Point(°C): 44 °C
• Boil Point(°C): 163°C
• Melt Point(°C): -85°C(lit.)
• Molecular Weight: 128.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 128.12 Da
• Monoisotopic Mass: 128.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 69.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% 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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 123-05-7, the molecular formula is C8H16O, and the molecular weight is 128.22 g/mol. InChIKey LGYNIFWIKSEESD-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.