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

CAS: 101-39-3 Cat. No.: M102181 Molecular Weight: 146.19 Beilstein Registry Number: 7369 EC Number: 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

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

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: C/C(=C\C1=CC=CC=C1)/C=O
• WGK Germany: 1
• RTECS: GD6600000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 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
    • Class Cinnamaldehydes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.605
• Flash Point(°F): 174.2 °F
• Flash Point(°C): 79°C
• Boil Point(°C): 148-149°C
• Molecular Weight: 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

References

1. Xiaoying Zhao, Ruoyan Miao, Tianze Xu, Xiaolong Du, Xueyan Zhang, Wanyu Zhao, Huidong Xie, Liang Zhang, Jianzheng He, Zhenhui Ma, Hu Liu.  (2024)  Changing Cinnamaldehyde Skeleton Achieves Antibacterial Nanoswitch.  ACS Applied Materials & Interfaces,      [PMID:38556984] [10.1021/acsami.3c18277]

2. Shuibo Wang, Biao Wu, Qiuju Zhang, Yiming Li, Lin Zhu, Hongbo Yu, Hongfeng Yin.  (2024)  Design of Pt@Sn core–shell nanocatalysts for highly selective hydrogenation of cinnamaldehyde to prepare cinnamyl alcohol.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.151019]

3. Hong Pan, Qi Luo, Qiuyi Jing, Lin Chen, Ni Li, Chao Fang, Fuguo Shi.  (2025)  Multiple endogenous aldehydes amplify acetaminophen-induced liver injury.  CHEMICO-BIOLOGICAL INTERACTIONS,      [PMID:40562332] [10.1016/j.cbi.2025.111619]