4-Allylanisole - CAS 140-67-0
Catalog: |
BB009099 |
Product Name: |
4-Allylanisole |
CAS: |
140-67-0 |
Synonyms: |
Estragole |
IUPAC Name: | 1-methoxy-4-prop-2-enylbenzene |
Description: | 4-Allylanisole is a phenol with anti-toxoplasma activity. |
Molecular Weight: | 148.2 |
Molecular Formula: | C10H12O |
Canonical SMILES: | COC1=CC=C(C=C1)CC=C |
InChI: | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 |
InChI Key: | ZFMSMUAANRJZFM-UHFFFAOYSA-N |
Boiling Point: | 215-216 °C |
Flash Point: | 178 °F |
Purity: | 98 % |
Density: | 0.965 g/cm3 |
Solubility: | water, 84.55 mg/L @ 25 °C (est) |
Appearance: | Liquid |
Storage: | Sealed in dry, 2-8 °C |
Decomposition: | Hazardous decomposition products formed under fire conditions - carbon oxides |
MDL: | MFCD00008653 |
LogP: | 2.42370 |
Refractive Index: | 1.5205-1.5225 |
Stability: | Stable. Flammable. Incompatible with strong oxidizing agents. |
Vapor Pressure: | 0.05 [mmHg] |
GHS Hazard Statement: | H302 (99.89%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P201, P202, P261, P264, P270, P272, P280, P281, P301+P312, P302+P352, P308+P313, P321, P330, P333+P313, P363, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
32853702 | 20201101 | Estragole: DNA adduct formation in primary rat hepatocytes and genotoxic potential in HepG2-CYP1A2 cells | Toxicology |
31029721 | 20190701 | DNA modifications that do not cause gene mutations confer the potential for mutagenicity by combined treatment with food chemicals | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
29191726 | 20180101 | Essential oils of culinary herbs and spices display agonist and antagonist activities at human aryl hydrocarbon receptor AhR | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
29054680 | 20171201 | Phosphorylation of protein phosphatase 2A facilitated an early stage of chemical carcinogenesis | Toxicology and applied pharmacology |
27474066 | 20160925 | Anti-inflammatory and antiedematogenic activity of the Ocimum basilicum essential oil and its main compound estragole: In\xa0vivo mouse models | Chemico-biological interactions |
Complexity: | 112 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 148.088815002 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 148.088815002 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 9.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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