5-Hydroxy-4-octanone - ≥95% , CAS No.496-77-5

CAS: 496-77-5 Cat. No.: H101582 Formula: C₈H₁₆O₂ Molecular Weight: 144.21 Beilstein Registry Number: 1(4)4042 EC Number: 207-830-4

GRADE & PURITY ≥95%

Synonyms

EINECS 207-830-4 | 5-hydroxy-octan-4-one | 5-Hydroxyoctan-4-one | Butyroin | D88723 | DS-16801 | Z56870765 | Octan-4-ol-5-one | A827795 | 4-Octanone, 5-hydroxy- | Carazolol, analytical standard | 5-Octanol-4-one | Q27292617 | UNII-WG070EDJ4X | 4-hydroxy-5

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

EINECS 207-830-4 | 5-hydroxy-octan-4-one | 5-Hydroxyoctan-4-one | Butyroin | D88723 | DS-16801 | Z56870765 | Octan-4-ol-5-one | A827795 | 4-Octanone, 5-hydroxy- | Carazolol, analytical standard | 5-Octanol-4-one | Q27292617 | UNII-WG070EDJ4X | 4-hydroxy-5

Specifications & Purity

≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488188648
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188648
• Canonical Smiles: CCCC(C(=O)CCC)O
• IUPAC Name: 5-hydroxyoctan-4-one
• InChIKey: BVEYJWQCMOVMAR-UHFFFAOYSA-N
• INCHI: 1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3
• Isomeric SMILES: CCCC(C(=O)CCC)O
• WGK Germany: 3
• Molecular Weight: 144.21
• Beilstein: 1(4)4042
• Reaxy-Rn: 1633999
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633999&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Monosaccharides
• Alternative Parents: Acyloins Alpha-hydroxy ketones Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monosaccharide - Acyloin - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
• 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

Chemical and Physical Properties

• Refractive Index: 1.4315
• Flash Point(°C): 79°C
• Boil Point(°C): 80-82°C
• Molecular Weight: 144.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115 Da
• Monoisotopic Mass: 144.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.400
• 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