Elemicin - ≥95% , CAS No.487-11-6

CAS: 487-11-6 Cat. No.: E184738 Fórmula: C₁₂H₁₆O₃ Peso molecular: 208.3 Número CE: 207-649-0

GRADE & PURITY ≥95%

Synonyms

1,2,3-Trimethoxy-5-[2-propenyl]-benzene | AI3-20815 | MFCD01656688 | Elemicine | CHEBI:4771 | BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY- | CCG-266643 | EINECS 207-649-0 | 3,4, 5-Trimethoxyallylbenzene | BPLQKQKXWHCZSS-UHFFFAOYSA-N | A827594 | HY-N6807 | 5-Allyl-1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

1,2,3-Trimethoxy-5-[2-propenyl]-benzene | AI3-20815 | MFCD01656688 | Elemicine | CHEBI:4771 | BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY- | CCG-266643 | EINECS 207-649-0 | 3,4, 5-Trimethoxyallylbenzene | BPLQKQKXWHCZSS-UHFFFAOYSA-N | A827594 | HY-N6807 | 5-Allyl-1

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C

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

504751921

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751921

Sorrisos canónicos

COC1=CC(=CC(=C1OC)OC)CC=C

IUPAC Name

1,2,3-trimethoxy-5-prop-2-enylbenzene

InChIKey

BPLQKQKXWHCZSS-UHFFFAOYSA-N

INCHI

1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

SMILES isoméricas

COC1=CC(=CC(=C1OC)OC)CC=C

Peso molecular

208.3

Reaxy-Rn

1912664

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912664&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• External Descriptors: Monolignols

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

Alvos associados (não humanos)

Nannizzia gypsea (2039 Activities)

Explore this target

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

Microsporum canis (872 Activities)

Explore this target

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

Aspergillus flavus (8875 Activities)

Explore this target

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

Aspergillus niger (16508 Activities)

Explore this target

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

Saccharomyces cerevisiae (19171 Activities)

Explore this target

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

Aspergillus fumigatus (16427 Activities)

Explore this target

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

Cryptococcus neoformans (21258 Activities)

Explore this target

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

Candida albicans (78123 Activities)

Explore this target

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

Trichophyton rubrum (3646 Activities)

Explore this target

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

Epidermophyton floccosum (561 Activities)

Explore this target

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

RAW264.7 (28094 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 208.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 208.11 Da
• Monoisotopic Mass: 208.11 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 179.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 487-11-6, the molecular formula is C12H16O3, and the molecular weight is 208.3 g/mol. InChIKey BPLQKQKXWHCZSS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.