Eugenol - CAS 97-53-0

Technical Data

IUPAC Name:	2-methoxy-4-prop-2-enylphenol
Description:	Eugenol is used in antiseptic and anaesthetic.Eugenol has sedative, antioxidant, anti-inflammatory, and analgesic effects.Eugenol kills certain human colon cancer cell lines in vitro and in vivo.
Molecular Weight:	164.20
Molecular Formula:	C10H12O2
Canonical SMILES:	COC1=C(C=CC(=C1)CC=C)O
InChI:	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
InChI Key:	RRAFCDWBNXTKKO-UHFFFAOYSA-N
Boiling Point:	254 °C
Melting Point:	-2°C
Flash Point:	219 °F
Purity:	> 98 %
Density:	1.066 g/cm³
Solubility:	Inert atmosphere, Room Temperature
Appearance:	Liquid
Storage:	Inert atmosphere, Room Temperature
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
LogP:	2.12930
Quality Standard:	Enterprise Standard
Refractive Index:	1.54-1.542
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents.
Vapor Pressure:	0.01 mmHg at 68 °F ; 0.03 mmHg at 77 °F

GHS Hazard Statement:	H302 (17.55%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
US-10980756-B1	Methods of treatment	20200316
US-2020146340-A1	Multi-segment filter element including smoke-altering flavorant	20200115
WO-2020260725-A1	Transmucosal therapeutic system containing agomelatine	20191220
WO-2020260726-A1	Transmucosal therapeutic system containing agomelatine	20191220

PMID	Publication Date	Title	Journal
33715048	20210501	The IL-1\xa0promoter-driven luciferase reporter cell line THP-G1b can efficiently predict skin-sensitising chemicals	Archives of toxicology
33592258	20210415	Aspirin eugenol ester ameliorates paraquat-induced oxidative damage through ROS/p38-MAPK-mediated mitochondrial apoptosis pathway	Toxicology
33245926	20210105	Dual role of eugenol on chronic gastric ulcer in rats: Low-dose healing efficacy and the worsening gastric lesion in high doses	Chemico-biological interactions
32096903	20200701	Aerobic exercise and eugenol supplementation ameliorated liver injury induced by chlorpyrifos via modulation acetylcholinesterase activation and antioxidant defense	Environmental toxicology
31926151	20200125	Eugenol restricts Cancer Stem Cell population by degradation of β-catenin via N-terminal Ser37 phosphorylation-an in vivo and in vitro experimental evaluation	Chemico-biological interactions

Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.083729621
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2