α-Ionol - CAS 25312-34-9
Catalog: |
BB018854 |
Product Name: |
α-Ionol |
CAS: |
25312-34-9 |
Synonyms: |
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol |
IUPAC Name: | (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol |
Description: | α-Ionol (CAS# 25312-34-9) is an intermediate in synthesizing Tabanone (T003450), found in oils of Trifolium pratense L. and is a potential natural antioxidant. |
Molecular Weight: | 194.31 |
Molecular Formula: | C13H22O |
Canonical SMILES: | CC1=CCCC(C1C=CC(C)O)(C)C |
InChI: | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+ |
InChI Key: | PWDOJWCZWKWKSE-BQYQJAHWSA-N |
Boiling Point: | 273.85 °C (EPI 4.0) |
Flash Point: | 96.2°C |
Purity: | 90.0 % |
Density: | 0.941 g/cm3 |
Solubility: | Insoluble in water; soluble in alcohol. |
Appearance: | Colorless to pale yellow liquid |
Storage: | Store tightly sealed under inert gas in a cool, well-ventilated area. |
MDL: | MFCD00036594 |
LogP: | 3.30590 |
Refractive Index: | 1.485 : 1.492 at 20 deg C |
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PMID | Publication Date | Title | Journal |
20730965 | 20100801 | Hedge mustard (Sisymbrium officinale): chemical diversity of volatiles and their antimicrobial activity | Chemistry & biodiversity |
20192206 | 20100324 | Bound volatile precursors in genotypes in the pedigree of 'Marion' blackberry (Rubus sp.) | Journal of agricultural and food chemistry |
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Complexity: | 248 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 194.167065321 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.167065321 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 20.2 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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