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

CAS: 101-39-3 Cat. No.: M102181 Formule: C₁₀H₁₀O Poids moléculaire: 146.19 Beilstein Registry Number: 7369 Numéro 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

Synonymes

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

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

Pubchem Sid

508811286

Sourires canoniques

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+

Isomères SMILES

C/C(=C\C1=CC=CC=C1)/C=O

WGK Allemagne

1

RTECS

GD6600000

Numéro ONU

1993

Groupe d'emballage

I

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Air Sensitive
• Indice de réfraction: 1.605
• Point d'éclair (°F): 174.2 °F
• Point d'éclair (°C): 79°C
• Point d'ébullition (°C): 148-149°C
• Poids moléculaire: 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