Methyleugenol - Moligand™,≥98% , CAS No.93-15-2

CAS: 93-15-2 Cat. No.: M101449 Formula: C₁₁H₁₄O₂ Molecular Weight: 178.23 Beilstein Registry Number: 1910871 EC Number: 202-223-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-(3,4-Dimethoxyphenyl)-2-propene | 1,2-Dimethoxy-4-allyl benzene | 1,2-dimethoxy-4-prop-2-enylbenzene | Benzene, 1,2-dimethoxy-4-(2-propen-1-yl)- | Eugenol methyl | Methyleugenol,(S) | SMR000112378 | UNII-29T9VA6R7M | BDBM50379791 | DTXSID5025607 | EN300

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

4-Allyl-1,2-dimethoxybenzene was identified and quantified using automated headspace solid-phase microextraction coupled with GC/MS/MS.

Methyl eugenol is one of the main constituents of the essential oil of Ocimum species. It is also an attractant for the oriental fruit flies.

Specifications

Synonyms

1-(3,4-Dimethoxyphenyl)-2-propene | 1,2-Dimethoxy-4-allyl benzene | 1,2-dimethoxy-4-prop-2-enylbenzene | Benzene, 1,2-dimethoxy-4-(2-propen-1-yl)- | Eugenol methyl | Methyleugenol,(S) | SMR000112378 | UNII-29T9VA6R7M | BDBM50379791 | DTXSID5025607 | EN300

Specifications & Purity

Moligand™,≥98%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Grade

Moligand™

Purity

≥98%

Names and Identifiers

Pubchem Sid

488180305

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180305

Canonical Smiles

COC1=C(C=C(C=C1)CC=C)OC

IUPAC Name

1,2-dimethoxy-4-prop-2-enylbenzene

InChIKey

ZYEMGPIYFIJGTP-UHFFFAOYSA-N

INCHI

1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

Isomeric SMILES

COC1=C(C=C(C=C1)CC=C)OC

WGK Germany

1

RTECS

CY2450000

UN Number

2810

Packing Group

I

Molecular Weight

178.23

Beilstein

1910871

Reaxy-Rn

1910871

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1910871&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• External Descriptors: a small molecule

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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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HepG2 (196354 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Nannizzia gypsea (2039 Activities)

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Microsporum canis (872 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Fusarium solani (1274 Activities)

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Staphylococcus aureus (210822 Activities)

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Klebsiella aerogenes (4963 Activities)

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Escherichia coli (133304 Activities)

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Streptococcus mutans (2687 Activities)

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Aspergillus flavus (8875 Activities)

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Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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Cyberlindnera jadinii (900 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Corynebacterium ammoniagenes (75 Activities)

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Cutibacterium acnes (887 Activities)

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Penicillium chrysogenum (1593 Activities)

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Aspergillus fumigatus (16427 Activities)

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Dermatophagoides pteronyssinus (58 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Trichophyton rubrum (3646 Activities)

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Leishmania donovani (89745 Activities)

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Meloidogyne incognita (862 Activities)

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Trichoplusia ni (986 Activities)

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Mus musculus (284745 Activities)

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Epidermophyton floccosum (561 Activities)

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RAW264.7 (28094 Activities)

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RBL-2H3 (1162 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Colletotrichum gloeosporioides (560 Activities)

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Malassezia furfur (70 Activities)

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Phytophthora cactorum (113 Activities)

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Rhizoctonia solani (2251 Activities)

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Trichophyton mentagrophytes (4846 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Alternaria humicola (1 Activities)

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Dermatophagoides farinae (123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 500 mg/l; Soluble in Ether,Ethanol
• Sensitivity: Light sensitive
• Refractive Index: 1.5388
• Flash Point(°F): 230 °F
• Flash Point(°C): 117℃
• Boil Point(°C): 248~249°C
• Melt Point(°C): -4°C
• Molecular Weight: 178.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 156.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 93-15-2, the molecular formula is C11H14O2, and the molecular weight is 178.23 g/mol. InChIKey ZYEMGPIYFIJGTP-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.