α-Methyl-trans-cinnamaldehyde - ≥95% , CAS No.101-39-3

CAS: 101-39-3 Cat. No.: M102181 Fórmula: C₁₀H₁₀O Peso molecular: 146.19 Beilstein Registry Number: 7369 Número CE: 202-938-8

GRADE & PURITY ≥95%

Synonyms

2-methyl-propane-1-thiol | Z3219847417 | alpha-Methyl-trans-cinnamaldehyde | DTXSID401018359 | TETRAIODOETHYLENE [MI] | (2E)-2-Methyl-3-phenyl-2-propenal | 2-METHYL-3-PHENYLPROPENAL | 2-Methyl-3-phenyl-2-propenal | Cinnamaldehyde, .alpha.-methyl- | NCGC00

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

2-methyl-propane-1-thiol | Z3219847417 | alpha-Methyl-trans-cinnamaldehyde | DTXSID401018359 | TETRAIODOETHYLENE [MI] | (2E)-2-Methyl-3-phenyl-2-propenal | 2-METHYL-3-PHENYLPROPENAL | 2-Methyl-3-phenyl-2-propenal | Cinnamaldehyde, .alpha.-methyl- | NCGC00

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 508811286
• Sorrisos canónicos: CC(=CC1=CC=CC=C1)C=O
• IUPAC Name: (E)-2-methyl-3-phenylprop-2-enal
• InChIKey: VLUMOWNVWOXZAU-VQHVLOKHSA-N
• INCHI: 1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7+
• SMILES isoméricas: C/C(=C\C1=CC=CC=C1)/C=O
• WGK Alemanha: 1
• RTECS: GD6600000
• Número UN: 1993
• Grupo de embalagem: I
• Peso molecular: 146.19
• Beilstein: 7369
• Reaxy-Rn: 507514
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamaldehydes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamaldehydes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamaldehydes
• Alternative Parents: Benzene and substituted derivatives Enals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Benzenoid - Monocyclic benzene moiety - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
• 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

Propriedades químicas e físicas

• Sensibilidade: Air Sensitive
• Índice de refração: 1.605
• Ponto de inflamação (°F): 174.2 °F
• Ponto de inflamação (°C): 79°C
• Ponto de ebulição (°C): 148-149°C
• Peso molecular: 146.190 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 146.073 Da
• Monoisotopic Mass: 146.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 152.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1