4-Hydroxybutanal - ≥95% , CAS No.25714-71-0

CAS: 25714-71-0 Cat. No.: H588446 Formula: C₄H₈O₂ Molecular Weight: 88.11 EC Number: 247-205-3

GRADE & PURITY ≥95%

Synonyms

8T59P1Q6NO | gamma-hydroxy butyraldehyde | EINECS 247-205-3 | FT-0700942 | MFCD00082183 | BCP30477 | EN300-86333 | 4-Hydroxybutyraldehyde; Butanal, 4-Hydroxy- | PIAOXUVIBAKVSP-UHFFFAOYSA-N | Butanal, 4-hydroxy- | 4-hydroxybutanal | 4-hydroxy-butanal | Q19

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

8T59P1Q6NO | gamma-hydroxy butyraldehyde | EINECS 247-205-3 | FT-0700942 | MFCD00082183 | BCP30477 | EN300-86333 | 4-Hydroxybutyraldehyde; Butanal, 4-Hydroxy- | PIAOXUVIBAKVSP-UHFFFAOYSA-N | Butanal, 4-hydroxy- | 4-hydroxybutanal | 4-hydroxy-butanal | Q19

Specifications & Purity

≥95%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CC=O)CO
• IUPAC Name: 4-hydroxybutanal
• InChIKey: PIAOXUVIBAKVSP-UHFFFAOYSA-N
• INCHI: 1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2
• Isomeric SMILES: C(CC=O)CO
• Molecular Weight: 88.11
• Reaxy-Rn: 1739308
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739308&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Alpha-hydrogen aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Alpha-hydrogen aldehydes
• Alternative Parents: Short-chain aldehydes Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
• External Descriptors: a CoA derivative

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

• Sensitivity: air sensitive
• Molecular Weight: 88.110 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 34.500
• 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