2-(4-Methoxyphenyl)-1,3-dioxane - CAS 5689-71-4

Technical Data

IUPAC Name:	2-(4-methoxyphenyl)-1,3-dioxane
Description:	2-(4-Methoxyphenyl)-1,3-dioxane is an intermediate in the synthesis of Aflatoxin G2-d3 (A357487), Labelled Aflatoxin G2. Aflatoxins B1, B2, G1, G2 as secondary metabolites of fungal species such as Aspergillus flavus or Aspergillus parasiticus growing on a variety of foods (peanuts, nuts, spices, cereals). Aflatoxins are a group of very carcinogenic mycotoxins with hepatotoxic effects.Environmental contaminants; Food contaminants
Molecular Weight:	194.23
Molecular Formula:	C11H14O3
Canonical SMILES:	COC1=CC=C(C=C1)C2OCCCO2
InChI:	InChI=1S/C11H14O3/c1-12-10-5-3-9(4-6-10)11-13-7-2-8-14-11/h3-6,11H,2,7-8H2,1H3
InChI Key:	DCZOQZICJJOKQT-UHFFFAOYSA-N
Solubility:	Toluene
Appearance:	Yellowish brown oil
References:	Cifford, R., et al. Nature, 209, 312 (1966), Wogan, et al. Food Cosmet. Toxicol., 12, 681 (1974), Sinz, M.W., et al. J. Toxicol. Toxin Rev., 10, 87 (1991), Shantha, T., et al. Nat. Toxins, 7, 175 (1999), Kim, J., et al. J. Food Prod., 63, 1295 (2000),.

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.094294304
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	194.094294304
Rotatable Bond Count:	2
Topological Polar Surface Area:	27.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7