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

CAS: 123-05-7 Cat. No.: E156034 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

This product requires cold chain shipping. Ground and other economy services are not available.

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

References

1. Yixiang Li, Yajun Bai, Tai-Ping Fan, Xiaohui Zheng, Yujie Cai.  (2021)  Characterization of a putative tropinone reductase from Tarenaya hassleriana with a broad substrate specificity.  BIOTECHNOLOGY AND APPLIED BIOCHEMISTRY,  69  (6): (2530-2539).  [PMID:34902878] [10.1002/bab.2302]

2. Fengchuan Yu, Yajun Bai, Tai-ping Fan, Xiaohui Zheng, Yujie Cai.  (2019)  Alcohol dehydrogenases from Proteus mirabilis contribute to alcoholic flavor.  JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE,  99  (8): (4123-4128).  [PMID:30761541] [10.1002/jsfa.9642]

3. Lang WanZhong, Su Bo, Guo YaJun, Chu LianFeng.  (2012)  Preparation and synergetic catalytic effects of amino-functionalized MCM-41 catalysts.  Science China-Chemistry,  55  (6): (1167-1174).  [PMID:] [10.1007/s11426-012-4594-x]