(2R)-2-hydroxy-2-methylbutanenitrile (PAMDB120097)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120097
Identification
Name: (2R)-2-hydroxy-2-methylbutanenitrile
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C5H9NO
Average Molecular Weight: 99.132
Monoisotopic Molecular Weight: 99.06841
InChI Key: VMEHOTODTPXCKT-YFKPBYRVSA-N
InChI:InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCC(C)(O)C#N
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent Tertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Alpha-hydroxynitrile
  • Cyanohydrin
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • cyanohydrin (CHEBI:60954)
  • an aliphatic \u003ci\u003eS\u003c/i\u003e-hydroxynitrile, 2-hydroxy-2-methylbutyronitrile (CPD-12700)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer49859714 PubChem
Molecular Weight99.133 g/molPubChem
XLogP3-AA0.4 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count2 PubChem
Rotatable Bond Count1 PubChem
Exact Mass99.068 g/molPubChem
Monoisotopic Mass99.068 g/molPubChem
Topological Polar Surface Area44 A^2PubChem
Heavy Atom Count7 PubChem
Formal Charge0 PubChem
Complexity102 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count1 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
lotaustralin + Water → (2R)-2-hydroxy-2-methylbutanenitrile + b-D-Glucose
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM49859714