1-Hydroxybutan-2-one - ≥95% , CAS No.5077-67-8

CAS: 5077-67-8 Cat. No.: H193640 Formule: C₄H₈O₂ Poids moléculaire: 88.11 Numéro CE: 225-790-6

GRADE & PURITY ≥95%

Synonyms

HY-W005327 | SY012223 | STL556954 | NSC-202167 | M57N50D82D | 1-hydroxy-butan-2-one | 1-Hydroxybutan-2-one | FEMA No. 3173 | DTXSID1063693 | DTXSID5037072 | CHEBI:88390 | Q27160237 | PD164974 | UNII-M57N50D82D | A852053 | FT-0607921 | AS-57317 | EINECS 22

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

HY-W005327 | SY012223 | STL556954 | NSC-202167 | M57N50D82D | 1-hydroxy-butan-2-one | 1-Hydroxybutan-2-one | FEMA No. 3173 | DTXSID1063693 | DTXSID5037072 | CHEBI:88390 | Q27160237 | PD164974 | UNII-M57N50D82D | A852053 | FT-0607921 | AS-57317 | EINECS 22

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Type d'action

INHIBITOR

Pureté

≥95%

Noms et identifiants

Pubchem Sid

504759098

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759098

Sourires canoniques

CCC(=O)CO

IUPAC Name

1-hydroxybutan-2-one

InChIKey

GFAZHVHNLUBROE-UHFFFAOYSA-N

INCHI

1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3

Isomères SMILES

CCC(=O)CO

Poids moléculaire

88.11

Reaxy-Rn

506105

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506105&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-hydroxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-hydroxy ketones
• Alternative Parents: Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydroxy ketone - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group.
• External Descriptors: a small molecule

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

Propriétés chimiques et physiques

• Poids moléculaire: 88.110 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 49.500
• 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

Foire aux questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5077-67-8, the molecular formula is C4H8O2, and the molecular weight is 88.11 g/mol. InChIKey GFAZHVHNLUBROE-UHFFFAOYSA-N.