2-(3-(Benzyloxy)phenyl)-2-methylpropanal - ≥95% , CAS No.70120-09-1

CAS: 70120-09-1 Cat. No.: B352702 Molecular Weight: 254.32

GRADE & PURITY ≥95%

Synonyms

starbld0022322 | 2-methyl-2-(3-phenylmethoxyphenyl)propanal | alpha,alpha-DiMethyl-3-(phenylMethoxy)benzeneacetaldehyde | 2-(3-benzyloxyphenyl)-2-methylpropanal | 2-(3-benzyloxy-phenyl)-2-methylpropionaldehyde | 2-(3-Benzyloxyphenyl)-2-methylpropionaldehy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

starbld0022322 | 2-methyl-2-(3-phenylmethoxyphenyl)propanal | alpha, alpha-DiMethyl-3-(phenylMethoxy)benzeneacetaldehyde | 2-(3-benzyloxyphenyl)-2-methylpropanal | 2-(3-benzyloxy-phenyl)-2-methylpropionaldehyde | 2-(3-Benzyloxyphenyl)-2-methylpropionaldehy

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768865
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768865
• Canonical Smiles: CC(C)(C=O)C1=CC(=CC=C1)OCC2=CC=CC=C2
• IUPAC Name: 2-methyl-2-(3-phenylmethoxyphenyl)propanal
• InChIKey: JZLCKKPJQXZUDI-UHFFFAOYSA-N
• INCHI: 1S/C17H18O2/c1-17(2,13-18)15-9-6-10-16(11-15)19-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
• Isomeric SMILES: CC(C)(C=O)C1=CC(=CC=C1)OCC2=CC=CC=C2
• Molecular Weight: 254.32
• Reaxy-Rn: 2697154
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2697154&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetaldehydes
• Alternative Parents: Phenylpropanes Phenoxy compounds Phenol ethers Alkyl aryl ethers Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenylacetaldehyde - Phenoxy compound - Phenol ether - Alkyl aryl ether - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
• 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, Dichloromethane, Ethyl Acetate, Methanol
• Molecular Weight: 254.320 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 254.131 Da
• Monoisotopic Mass: 254.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 279.000
• 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