Sesamol - CAS 533-31-3

Catalog:	BB028149
Product Name:	Sesamol
CAS:	533-31-3
Synonyms:	1,3-benzodioxol-5-ol
Application:	Sesamol (Paroxetine Anhydrous EP Impurity B) is a natural component of sesame oil with antioxidant activity. Sesamol has potential protective effects against free radicals as well as some antifungal activity. Sesamol can also be used as an intermediate in the preparation of antidepressants such as Paroxetine (P205750).

Technical Data

IUPAC Name:	1,3-benzodioxol-5-ol
Description:	Sesamol (CAS# 533-31-3) is a natural component of sesame oil with antioxidant activity. Sesamol has potential protective effects against free radicals as well as some antifungal activity. Sesamol can also be used as an intermediate in the preparation of antidepressants such as Paroxetine (P205750).
Molecular Weight:	138.12
Molecular Formula:	C7H6O3
Canonical SMILES:	C1OC2=C(O1)C=C(C=C2)O
InChI:	InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
InChI Key:	LUSZGTFNYDARNI-UHFFFAOYSA-N
Boiling Point:	274 ℃ at 760 mmHg
Melting Point:	63-65ºC
Flash Point:	119.5ºC
Purity:	> 98 %
Density:	1.394 g/cm³
Solubility:	In water, 1.465X10+4 mg/L at 25 °C (est)
Appearance:	Powder
Storage:	-20ºC
Decomposition:	Hazardous decomposition products formed under fire conditions: carbon oxides
MDL:	MFCD00005827
LogP:	1.12090
Quality Standard:	Enterprise Standard
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	6.89X10-3 mm Hg at 25 °C (est)

GHS Hazard Statement:	H315 (88.14%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113461703-A	Method for preparing sesamin from sesame and sesamin	20210816
CN-113480514-A	Method for extracting sesamin	20210816
CN-113456778-A	Composition for improving energy and preparation method thereof	20210809
CN-113480556-A	Preparation method of ellagic acid in oak	20210713
CN-113324987-A	Method for detecting sesame oil adulteration	20210706

PMID	Publication Date	Title	Journal
30261164	20181225	The inhibition of heme oxigenase-1 (HO-1) abolishes the mitochondrial protection induced by sesamol in LPS-treated RAW 264.7\u202fcells	Chemico-biological interactions
27270451	20160725	Sesamol induced apoptotic effect in lung adenocarcinoma cells through both intrinsic and extrinsic pathways	Chemico-biological interactions
25410024	20160501	Hepatoprotective effects of sesamol loaded solid lipid nanoparticles in carbon tetrachloride induced sub-chronic hepatotoxicity in rats	Environmental toxicology
22398194	20121101	Sesamol alleviates diet-induced cardiometabolic syndrome in rats via up-regulating PPARγ, PPARα and e-NOS	The Journal of nutritional biochemistry
22824131	20120813	Polyalkoxy substituted 4H-chromenes: synthesis by domino reaction and anticancer activity	ACS combinatorial science

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	138.031694049
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	138.031694049
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2