3-Isopropyl-4-methoxybenzaldehyde - ≥98% , CAS No.31825-29-3

CAS: 31825-29-3 Cat. No.: I192695 Molecular Weight: 178.23 EC Number: 962-538-0

GRADE & PURITY ≥98%

Synonyms

AKOS005291764 | FT-0681565 | SY029669 | 4-methoxy-3-(propan-2-yl)benzaldehyde | 3-Isopropyl-4-methoxybenzaldehyde | 3-isopropyl-4-methoxy-benzaldehyde | s11904 | DS-5198 | EN300-367299 | DTXSID10432515 | MFCD06247877 | 4-methoxy-3-propan-2-ylbenzaldehyde

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS005291764 | FT-0681565 | SY029669 | 4-methoxy-3-(propan-2-yl)benzaldehyde | 3-Isopropyl-4-methoxybenzaldehyde | 3-isopropyl-4-methoxy-benzaldehyde | s11904 | DS-5198 | EN300-367299 | DTXSID10432515 | MFCD06247877 | 4-methoxy-3-propan-2-ylbenzaldehyde

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765059
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765059
• Canonical Smiles: CC(C)C1=C(C=CC(=C1)C=O)OC
• IUPAC Name: 4-methoxy-3-propan-2-ylbenzaldehyde
• InChIKey: FLUXMXNLUOSZPT-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-8(2)10-6-9(7-12)4-5-11(10)13-3/h4-8H,1-3H3
• Isomeric SMILES: CC(C)C1=C(C=CC(=C1)C=O)OC
• Molecular Weight: 178.23
• Reaxy-Rn: 1944990
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1944990&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cumene - Phenylpropane - Anisole - Benzaldehyde - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl-aldehyde - Ether - Organooxygen compound - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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

• Sensitivity: air sensitive
• Molecular Weight: 178.230 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 165.000
• 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