2-hydroxy-4-(propan-2-yl)benzaldehyde , CAS No.536-32-3

CAS: 536-32-3 Cat. No.: H669673 Formula: C₁₀H₁₂O₂ Peso molecolare: 164.2 PubChem CID: 10149024

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

2.7

Nomi e identificatori

Sorrisi canonici

O=CC1=C(O)C=C(C(C)C)C=C1

IUPAC Name

2-hydroxy-4-propan-2-ylbenzaldehyde

InChIKey

NSLDZVUVKUIYNL-UHFFFAOYSA-N

INCHI

1S/C10H12O2/c1-7(2)8-3-4-9(6-11)10(12)5-8/h3-7,12H,1-2H3

Isomeri SMILES

CC(C)C1=CC(=C(C=C1)C=O)O

PubChem CID

10149024

Peso molecolare

164.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Hydroxybenzaldehydes Cumenes Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Cumene - Hydroxybenzaldehyde - Phenylpropane - Benzaldehyde - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 164.200 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• 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