α-Hexylcinnamaldehyde - ≥92% , CAS No.101-86-0

CAS: 101-86-0 Cat. No.: H117512 Formula: C₁₅H₂₀O Peso molecolare: 216.32 Beilstein Registry Number: 7(3)1543 Numero EC: 202-983-3

GRADE & PURITY ≥92%

Synonyms

.alpha.-Hexylcinnamaldehyde | Epitope ID:117426 | 2-(Phenylmethylidene)octanal | 2-Hexylcinnamaldehyde | Q412025 | EC 639-566-4 | NCGC00090930-01 | .ALPHA.-HEXYLCINNAMALDEHYDE, (2E)- | EN300-18426 | NSC406799 | NSC-406799 | alpha-Hexylcinnamic aldehyde |

Storage

Argon charged,Room temperature

Shipped In

Normal

Panoramica

α-Hexylcinnamaldehyde may be used as an analytical standard for the determination of the analyte in cosmetic products by using a combination of solid-phase microextraction and gas chromatography with flame ionization detector and gas chromatography-mass spectrometry.

Specifications

Sinonimi

.alpha.-Hexylcinnamaldehyde | Epitope ID:117426 | 2-(Phenylmethylidene)octanal | 2-Hexylcinnamaldehyde | Q412025 | EC 639-566-4 | NCGC00090930-01 | .ALPHA.-HEXYLCINNAMALDEHYDE, (2E)- | EN300-18426 | NSC406799 | NSC-406799 | alpha-Hexylcinnamic aldehyde |

Specifiche e purezza

≥92%

Condizioni di conservazione di stoccaggio

Argon charged,Room temperature

Spedito in

Normal

Purezza

≥92%

Nomi e identificatori

• Pubchem Sid: 508811271
• Sorrisi canonici: CCCCCCC(=CC1=CC=CC=C1)C=O
• IUPAC Name: (2E)-2-benzylideneoctanal
• InChIKey: GUUHFMWKWLOQMM-NTCAYCPXSA-N
• INCHI: 1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+
• Isomeri SMILES: CCCCCC/C(=C\C1=CC=CC=C1)/C=O
• WGK Germania: 2
• RTECS: GD6560000
• Peso molecolare: 216.32
• Beilstein: 7(3)1543
• Reaxy-Rn: 1869613
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1869613&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
• Descrizione: 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: cinnamaldehydes

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

Obiettivi associati (umani)

KCNH2 Tclin HERG (29587 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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GMNN Tbio Geminin (128009 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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OR5K1 Tdark Olfactory receptor 5K1 (56 Activities)

Discover Target: OR5K1

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Obiettivi associati (non umani)

Salmonella typhimurium (15756 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water; Soluble in Alcohol
• Sensibilità: Air Sensitive
• Indice di rifrazione: 1.55
• Punto di infiammabilità (°F): 113 °C
• Punto di infiammabilità (°C): 113°C
• Punto di ebollizione (°C): 175°C/15mmHg
• Peso molecolare: 216.320 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 216.151 Da
• Monoisotopic Mass: 216.151 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 211.000
• 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

Riferimenti

1. Li Yuling, Wu Weifeng, Jian Rongchao, Ren Xiaofei, Chen Xiaole, Hong Weiqian David, Wu Min, Cai Jinglin, Lao Canyao, Xu Ximing, Sheng Zhaojun.  (2022)  Larvicidal, acetylcholinesterase inhibitory activities of four essential oils and their constituents against Aedes albopictus, and nanoemulsion preparation.  JOURNAL OF PEST SCIENCE,  96  (3): (961-971).  [PMID:] [10.1007/s10340-022-01555-8]