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

CAS: 101-86-0 Cat. No.: H117512 Fórmula: C₁₅H₂₀O Peso molecular: 216.32 Beilstein Registry Number: 7(3)1543 Número 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

Descripción general

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

Sinónimos

.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 |

Especificaciones y pureza

≥92%

Condiciones de almacenamiento de almacenamiento

Argon charged,Room temperature

Enviado en

Normal

Pureza

≥92%

Nombres e identificadores

• Pubchem Sid: 508811271
• Sonrisas canónicas: 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+
• Isómeros SMILES: CCCCCC/C(=C\C1=CC=CC=C1)/C=O
• WGK Alemania: 2
• RTECS: GD6560000
• Peso molecular: 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
    • Clase Cinnamaldehydes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

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

Discover Target: KDM4A

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

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

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

OR5K1 Tdark Olfactory receptor 5K1 (56 Activities)

Discover Target: OR5K1

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

Objetivos asociados (no humanos)

Salmonella typhimurium (15756 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Soluble in Alcohol
• Sensibilidad: Air Sensitive
• Índice de refracción: 1.55
• Punto de inflamación (°F): 113 °C
• Punto de inflamación (°C): 113°C
• Punto de ebullición (°C): 175°C/15mmHg
• Peso molecular: 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

Referencias

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]