4-Hydroxy Hexenal - ≥98%, 10mg/ml in ethanol , CAS No.17427-21-3

CAS: 17427-21-3 Cat. No.: E347259 Formula: C₆H₁₀O₂ Molecular Weight: 114.14

GRADE & PURITY ≥98%, 10mg/ml in ethanol

Synonyms

CCRIS 9201 | starbld0042458 | 2-Hexenal, 4-hydroxy-, (E)- | (E)-4-Hydroxy-2-hexenal | 4-HHE | 4-Hydroxy-2-hexenal | (2E)-4-hydroxyhex-2-enal | 4-hydroxy Hexenal | (2E)-4-hydroxy-2-hexenal | J-009747 | 2-Hexenal, 4-hydroxy-, (2E)- | (E)-4-hydroxy-hex-2-ena

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

(E)-4-Hydroxyhexenal is a lipid peroxidation product derived from oxidized ω-3 fatty acids such as docosahexaneoic acid.

Specifications

Synonyms

CCRIS 9201 | starbld0042458 | 2-Hexenal, 4-hydroxy-, (E)- | (E)-4-Hydroxy-2-hexenal | 4-HHE | 4-Hydroxy-2-hexenal | (2E)-4-hydroxyhex-2-enal | 4-hydroxy Hexenal | (2E)-4-hydroxy-2-hexenal | J-009747 | 2-Hexenal, 4-hydroxy-, (2E)- | (E)-4-hydroxy-hex-2-ena

Specifications & Purity

≥98%, 10mg/ml in ethanol

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Purity

≥98%

Names and Identifiers

Pubchem Sid

528760990

Canonical Smiles

CCC(C=CC=O)O

IUPAC Name

(E)-4-hydroxyhex-2-enal

InChIKey

JYTUBIHWMKQZRB-ONEGZZNKSA-N

INCHI

1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+

Isomeric SMILES

CCC(/C=C/C=O)O

Alternate CAS

160708-91-8

Molecular Weight

114.14

Reaxy-Rn

2037976

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2037976&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: Enals Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Secondary alcohol - Organic oxide - Hydrocarbon derivative - Alcohol - 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: Fatty aldehydes

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

Chemical and Physical Properties

• Solubility: Soluble in DMSO, DMF, and acetonitrile.
• Molecular Weight: 114.140 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1