3-Hydroxy-2,2-dimethylpropanal - ≥97%, mixture of polymers , CAS No.597-31-9

CAS: 597-31-9 Cat. No.: H304097 Molecular Weight: 102.13 EC Number: 209-895-4

GRADE & PURITY ≥97%, mixture of polymers

Synonyms

3-Hydroxy-2,2-dimethylpropanal|597-31-9|Hydroxypivaldehyde|Pentaldol|Hydroxypivalaldehyde|Propanal, 3-hydroxy-2,2-dimethyl-|Pentaaldol|2,2-Dimethyl-3-hydroxypropionaldehyde|3-Hydroxypivalaldehyde|2,2-Dimethyl-3-hydroxypropanal|Hydracrylaldehyde, 2,2-dimet

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

3-Hydroxy-2, 2-dimethylpropanal | 597-31-9 | Hydroxypivaldehyde | Pentaldol | Hydroxypivalaldehyde | Propanal, 3-hydroxy-2, 2-dimethyl- | Pentaaldol | 2, 2-Dimethyl-3-hydroxypropionaldehyde | 3-Hydroxypivalaldehyde | 2, 2-Dimethyl-3-hydroxypropanal | Hydracrylaldehyde, 2, 2-dimet

Specifications & Purity

≥97%, mixture of polymers

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

≥97%

Names and Identifiers

• Pubchem Sid: 504752179
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752179
• Canonical Smiles: CC(C)(CO)C=O
• IUPAC Name: 3-hydroxy-2,2-dimethylpropanal
• InChIKey: JJMOMMLADQPZNY-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
• Isomeric SMILES: CC(C)(CO)C=O
• Molecular Weight: 102.13
• Reaxy-Rn: 1361855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1361855&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Short-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Short-chain aldehydes
• Alternative Parents: Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 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 short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms.
• 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

• Solubility: Chloroform (Slightly), DMSO, Methanol (Slightly), Water (Slightly)
• Flash Point(°C): 60.3°C
• Boil Point(°C): 60.3°C
• Melt Point(°C): 102-105°C
• Molecular Weight: 102.130 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 66.500
• 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