trans-Anethole - ≥99% , CAS No.4180-23-8

CAS: 4180-23-8 Cat. No.: A111314 Formula: C₁₀H₁₂O Molecular Weight: 148.2 Beilstein Registry Number: 774229 EC Number: 224-052-0

GRADE & PURITY ≥99%

Synonyms

Anisole, p-propenyl- | 1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene | DTXCID2087 | trans-1-p-Anisylpropene | UNII-A79C64YD3Q | Benzene, 1-methoxy-4-(1-propen-1-yl)- | (E)-1-(4-Methoxyphenyl)propene | 1-methoxy-4-[(E)-prop-1-enyl]benzene | Propenylanisole,

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Anisole, p-propenyl- | 1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene | DTXCID2087 | trans-1-p-Anisylpropene | UNII-A79C64YD3Q | Benzene, 1-methoxy-4-(1-propen-1-yl)- | (E)-1-(4-Methoxyphenyl)propene | 1-methoxy-4-[(E)-prop-1-enyl]benzene | Propenylanisole,

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

Pubchem Sid

508816464

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816464

Canonical Smiles

CC=CC1=CC=C(C=C1)OC

IUPAC Name

1-methoxy-4-[(E)-prop-1-enyl]benzene

InChIKey

RUVINXPYWBROJD-ONEGZZNKSA-N

INCHI

1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

Isomeric SMILES

C/C=C/C1=CC=C(C=C1)OC

WGK Germany

2

RTECS

BZ9275000

Alternate CAS

104-46-1

Molecular Weight

148.2

Beilstein

774229

Reaxy-Rn

774229

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774229&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Styrene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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DU-145 (51482 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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Associated Targets(non-human)

Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Burkholderia cepacia (649 Activities)

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Enterobacter cloacae (7976 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Micrococcus luteus (7463 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 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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Pichia kudriavzevii (7448 Activities)

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Zygosaccharomyces bailii (36 Activities)

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Penicillium chrysogenum (1593 Activities)

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Candida albicans (78123 Activities)

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Trichophyton rubrum (3646 Activities)

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Haemonchus contortus (724 Activities)

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Meloidogyne incognita (862 Activities)

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Abutilon theophrasti (831 Activities)

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Aspergillus parasiticus (296 Activities)

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Malassezia furfur (70 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Miscible with Chloroform,Ether; Soluble in Benzene,Acetone
• Sensitivity: Light sensitive
• Freezing Point(°C): 20 °C
• Refractive Index: 1.56
• Flash Point(°C): 91°C
• Boil Point(°C): 234-237°C
• Melt Point(°C): 20-21°C
• Molecular Weight: 148.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 148.089 Da
• Monoisotopic Mass: 148.089 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 121.000
• 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