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1'-hydroxyestragole
benzenemethanol, a-ethenyl-4-methoxy-

Supplier Sponsors

Name:	1-(4-methoxyphenyl)prop-2-en-1-ol
CAS Number:	51410-44-7	3D/inchi
FDA UNII:	Search
Nikkaji Web:	J66.016G
Beilstein Number:	1939006
XlogP3-AA:	1.90 (est)
Molecular Weight:	164.20404000
Formula:	C10 H12 O2
BioActivity Summary:	listing
NMR Predictor:	Predict (works with chrome, Edge or firefox)

Category:natural substances and extractives

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

Google Scholar:	Search
Google Books:	Search
Google Scholar: with word "volatile"	Search
Google Scholar: with word "flavor"	Search
Google Scholar: with word "odor"	Search
Google Patents:	Search
US Patents:	Search
EU Patents:	Search
Pubchem Patents:	Search
PubMed:	Search
NCBI:	Search

Physical Properties:

Assay:	95.00 to 100.00
Food Chemicals Codex Listed:	No
Boiling Point:	277.00 to 278.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure:	0.002000 mmHg @ 25.00 °C. (est)
Flash Point:	247.00 °F. TCC ( 119.60 °C. ) (est)
logP (o/w):	1.723 (est)
Soluble in:
	alcohol
	water, 4774 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

Odor and/or flavor descriptions from others (if found).

Cosmetic Information:

None found

Suppliers:

None found

Safety Information:


Hazards identification

Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements

Pictogram

Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
natural substances and extractives
Recommendation for 1'-hydroxyestragole usage levels up to:
	not for fragrance use.

Recommendation for 1'-hydroxyestragole flavor usage levels up to:
	not for flavor use.

Safety References:

EPI System: View

Chemical Carcinogenesis Research Information System:Search

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

Carcinogenic Potency Database:Search

EPA GENetic TOXicology:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :40003

National Institute of Allergy and Infectious Diseases:Data

1-(4-methoxyphenyl)prop-2-en-1-ol

Chemidplus:0051410447

References:

	1-(4-methoxyphenyl)prop-2-en-1-ol
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	40003
Pubchem (sid):	135001800

Other Information:

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
Videos:	The Periodic Table of Videos
tgsc:	Atomic Weights use for this web site
(IUPAC):	Periodic Table of the Elements
CHEMBL:	View
HMDB (The Human Metabolome Database):	Search
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View

Potential Blenders and core components note

None Found

Potential Uses:

None Found

Occurrence (nature, food, other):note

fennel
Search Trop Picture

Synonyms:

	benzenemethanol, a-ethenyl-4-methoxy-
	benzyl alcohol, p-methoxy-a-vinyl-
	estragole, 1'-hydroxy-
alpha-	ethenyl-4-methoxybenzene methanol
a-	ethenyl-4-methoxybenzenemethanol
1-	hydroxyestragole
para-	methoxy-alpha-vinyl benzyl alcohol
1-(4-	methoxy-phenyl)-prop-2-en-1-ol
1-(4-	methoxyphenyl)-2-propen-1-ol
1-(4-	methoxyphenyl)prop-2-en-1-ol
1-[4-(	methyloxy)phenyl]prop-2-en-1-ol

Articles:

PubMed:In vivo validation of DNA adduct formation by estragole in rats predicted by physiologically based biodynamic modelling.

PubMed:Matrix modulation of the bioactivation of estragole by constituents of different alkenylbenzene-containing herbs and spices and physiologically based biokinetic modeling of possible in vivo effects.

PubMed:Identification of nevadensin as an important herb-based constituent inhibiting estragole bioactivation and physiology-based biokinetic modeling of its possible in vivo effect.

PubMed:A physiologically based biodynamic (PBBD) model for estragole DNA binding in rat liver based on in vitro kinetic data and estragole DNA adduct formation in primary hepatocytes.

PubMed:Evaluation of human interindividual variation in bioactivation of estragole using physiologically based biokinetic modeling.

PubMed:Study of the metabolism of estragole in humans consuming fennel tea.

PubMed:Use of physiologically based biokinetic (PBBK) modeling to study estragole bioactivation and detoxification in humans as compared with male rats.

PubMed:A physiologically based biokinetic (PBBK) model for estragole bioactivation and detoxification in rat.

PubMed:Basil extract inhibits the sulfotransferase mediated formation of DNA adducts of the procarcinogen 1'-hydroxyestragole by rat and human liver S9 homogenates and in HepG2 human hepatoma cells.

PubMed:Tandem mass spectrometry analysis of N2-(trans-Isoestragol-3'-yl)-2'-deoxyguanosine as a strategy to study species differences in sulfotransferase conversion of the proximate carcinogen 1'-hydroxyestragole.

PubMed:Human cytochrome p450 enzyme specificity for the bioactivation of estragole and related alkenylbenzenes.

PubMed:Glucuronidation of 1'-hydroxyestragole (1'-HE) by human UDP-glucuronosyltransferases UGT2B7 and UGT1A9.

PubMed:Immunochemical identification of hepatic protein adducts derived from estragole.

PubMed:Comparative induction of unscheduled DNA synthesis in cultured rat hepatocytes by allylbenzenes and their 1'-hydroxy metabolites.

PubMed:Metabolism of estragole in rat and mouse and influence of dose size on excretion of the proximate carcinogen 1'-hydroxyestragole.

PubMed:The metabolic disposition of [methoxy-14C]-labelled trans-anethole, estragole and p-propylanisole in human volunteers.

PubMed:Structure-activity studies of the hepatocarcinogenicities of alkenylbenzene derivatives related to estragole and safrole on administration to preweanling male C57BL/6J x C3H/HeJ F1 mice.

PubMed:Major role of hepatic sulfotransferase activity in the metabolic activation, DNA adduct formation, and carcinogenicity of 1'-hydroxy-2',3'-dehydroestragole in infant male C57BL/6J x C3H/HeJ F1 mice.

PubMed:Further characterization of the DNA adducts formed by electrophilic esters of the hepatocarcinogens 1'-hydroxysafrole and 1'-hydroxyestragole in vitro and in mouse liver in vivo, including new adducts at C-8 and N-7 of guanine residues.

PubMed:Structure-activity studies of the carcinogenicities in the mouse and rat of some naturally occurring and synthetic alkenylbenzene derivatives related to safrole and estragole.

PubMed:Dose dependent conversion of estragole in the rat and mouse to the carcinogenic metabolite, 1'-hydroxyestragole.

PubMed:The side-chain epoxidation and hydroxylation of the hepatocarcinogens safrole and estragole and some related compounds by rat and mouse liver microsomes.

PubMed:Reactive metabolites as key intermediates in pharmacologic and toxicologic responses: examples from chemical carcinogenesis.

PubMed:Structures of the DNA adducts formed in mouse liver after administration of the proximate hepatocarcinogen 1'-hydroxyestragole.

PubMed:The mutagenicities of safrole, estragole, eugenol, trans-anethole, and some of their known or possible metabolites for Salmonella typhimurium mutants.

PubMed:Hepatocarcinogenicity of estragole (1-allyl-4-methoxybenzene) and 1'-hydroxyestragole in the mouse and mutagenicity of 1'-acetoxyestragole in bacteria.

Notes:

None found

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