Phenylacetaldehyde - ≥95%, contains 0.01 % Citric acid as stabilizer , CAS No.122-78-1

CAS: 122-78-1 Cat. No.: P105078 Formula: C₈H₈O Molecular Weight: 120.15 Beilstein Registry Number: 385791 EC Number: 204-574-5

GRADE & PURITY ≥95%, contains 0.01 % Citric acid as stabilizer

Synonyms

2-phenylethanone | benzene acetaldehyde | DTXCID501483 | DTXSID3021483 | phenylacetaldehyde | phenyl-Acetaldehyde | CCG-266073 | Phenylacetic aldehyde | A804962 | MFCD00006993 | 10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1 | doi:10.14272/DTUQWGWMVIHBKE-UHFFFAOY

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Phenylacetaldehyde is an important aroma volatile found in tomato and roses. It has also been identified in potato, roasted cocoa beans and honey. Phenylacetaldehyde is also a potent moth attractant.

application：

Phenylacetaldehyde was used in a study to analyse the role of plant derived volatile chemicals on foraging of 1st instar Helicoverpa armigera.

Specifications

Synonyms

2-phenylethanone | benzene acetaldehyde | DTXCID501483 | DTXSID3021483 | phenylacetaldehyde | phenyl-Acetaldehyde | CCG-266073 | Phenylacetic aldehyde | A804962 | MFCD00006993 | 10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1 | doi:10.14272/DTUQWGWMVIHBKE-UHFFFAOY

Specifications & Purity

≥95%, contains 0.01 % Citric acid as stabilizer

Biochemical and Physiological Mechanisms

Phenylacetaldehyde is an insect attractant and can be used in blacklight trap for pests. It is constituent of floral scent. It is an intermediate in a variety of biochemical pathways.

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 508816382
• Canonical Smiles: C1=CC=C(C=C1)CC=O
• IUPAC Name: 2-phenylacetaldehyde
• InChIKey: DTUQWGWMVIHBKE-UHFFFAOYSA-N
• INCHI: 1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
• Isomeric SMILES: C1=CC=C(C=C1)CC=O
• WGK Germany: 2
• UN Number: 1988
• Molecular Weight: 120.15
• Beilstein: 385791
• Reaxy-Rn: 385791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385791&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: Alpha-hydrogen aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetaldehyde - Alpha-hydrogen aldehyde - 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: an aryl aldehyde

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

Associated Targets(Human)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with alcohol and diethyl ether. Slightly miscible with water.
• Sensitivity: Heat and Air Sensitive
• Refractive Index: 1.507
• Flash Point(°F): 154.4 °F
• Flash Point(°C): 68°C
• Boil Point(°C): 193-194°C
• Melt Point(°C): -10°C
• Molecular Weight: 120.150 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 120.058 Da
• Monoisotopic Mass: 120.058 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 82.600
• 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