(E)-2-Methoxy-4-(prop-1-enyl)phenol

(e)-isoeugenol · Phenol, 2-methoxy-4-(1-propenyl)-, (E)- · Eugenol EP Impurity G · Iso-Eugenol, Mainly Trans · (E)-isoeugenol,trans-isoeugenol · Isoeugenol, predominantly trans · trans-2-methoxy-4-propenylphenol · 2-Methoxy-4-[(E)-1-propenyl]phenol

https://huagongshe.com/de/chemical/853433

Molekülstruktur von (E)-2-Methoxy-4-(prop-1-enyl)phenol

Identifikatoren & physikalische Daten

CAS No.	5932-68-3
Summenformel	C10H12O2
Durchschnittliche Molmasse	164,2 g/mol
Monoisotopische Masse	164,08372962 g/mol
SMILES	C/C=C/c1ccc(O)c(OC)c1
InChIKey	BJIOGJUNALELMI-ONEGZZNKSA-N
PubChem CID	853433
ChEMBL	CHEMBL193598
ChEBI	CHEBI:18224
EC No.	202-590-7
DTXSID	DTXSID50872350
Lokaler Name	(E)-2-Methoxy-4-(prop-1-enyl)phenol

Chemische & physikalische Eigenschaften

XLogP	2,6
Polarare Oberfläche (TPSA)	29,5
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	2
Schwere Atome	12
Formalladung	0
Komplexität	154
Stoffklassen	Other Uses -> Food Additives
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
Kosmetika	Cosmetics ingredient -> BaseFlavorFragranceOther (Specify)Masking
SpringerMaterials Properties	Boiling point
Duftstoffe	Fragrance Ingredient (Isoeugenol) -> IFRA transparency List
LogP (Verteilungskoeffizient)	log Kow = 3.04
Geruch	Spice-clove odor
Lebensmittelzusatzstoffe	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte	1.08 at 77 °F (NTP, 1992) - Denser than waterwill sink1.080 g/cu cm at 25 °C1.079-1.085d420 1.087
Aromastoffe	EU Flavoring substances
Viscosity	7.476 centipoise at 20 °C
Color/Form	Oily liquideasily becomes somewhat yellow
Schmelzpunkt	33°
Siedepunkt	bp12 140°
Dampfdruck	1Pa at 25℃
Brechungsindex	nHe20 1.5778
pKa (Säurekonstante)	10.10±0.31(Predicted)
Geruch	at 100.00 %. sweet spicy carnation phenolic floral
Geruchsart	spicy
Löslichkeit	709mg/L at 20℃
Hauptanwendungen	cleaning productscosmeticsfood and beveragespersonal care
InChI	1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChIKey	BJIOGJUNALELMI-ONEGZZNKSA-N
SMILES	O(C)c1c(ccc(c1)\C=C\C)O
LogP (Verteilungskoeffizient)	2.1 at 25℃

Sicherheit & Vorschriften

GHS-Einstufung	WarningH317: May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1995) of reports.H302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Regulatorische Informationen	Chemical: Phenol, 2-methoxy-4-(1-propenyl)-Chemical: Phenol, 2-methoxy-4-(1-propenyl)-, (E)-Hazard Traits - CarcinogenicityFragrance AllergenCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Phenol, 2-methoxy-4-(1-propen-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-methoxy-4-(1-propen-1-yl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 23-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18867
Weitere Sicherheitsinformationen	IMAP assessments - Isoeugenol and its constituent isomers: Human health tier II assessment
Brandgefahren	This chemical is combustible. (NTP, 1992)
Gefahrenübersicht	An irritantPossible sensitizer[MSDSonline] Isoeugenol is a fragrance allergen that causes allergic contact dermatitis. [Marks, p. 168, 172] Danger of skin sensitization[MAK] Common allergen in cosmetics and perfumes[Kanerva, p. 1805] See Eugenol.
FDA-Anforderungen	Isoeugenol is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and b) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

Anwendungen & Verwendung

Verwenden

Isoeugenol is a reagent used in the synthesis of dihydroisoindolo[2,1-a]quinolin-11-ones with their in silico ADMET properties that may be useful in antitumor treatments.