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2-Methoxy-4-propylphenol

4-Propylguaiacol

HCID 17739
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Grundinformationen

CAS
2785-87-7
Standard-SMILES
CCCc1ccc(O)c(OC)c1
InChIKey
PXIKRTCSSLJURC-UHFFFAOYSA-N
Summenformel
C10H14O2
Durchschnittliche Molmasse
166,22 g/mol
Monoisotopische Masse
166,09937969

Überblick

Dihydroeugenol is a member of phenols and a member of methoxybenzenes.

Namen und Bezeichner

Bevorzugter Name
4-Propylguaiacol
IUPAC
2-methoxy-4-propylphenol
Lokaler Name
2-Methoxy-4-propylphenol
Englischer Name
Dihydroeugenol
Summenformel
C10H14O2
Molmasse
166.22

Namen und Synonyme

2-METHOXY-4-PROPYLPHENOL2785-87-7Dihydroeugenol4-PropylguaiacolPhenol, 2-methoxy-4-propyl-GuaiacylpropaneCerulignolCoerulignolp-Propylguaiacol4-Propyl-2-methoxyphenolp-n-Propylguaiacol(4-Hydroxy-3-methoxyphenyl)propane
Weitere Namen anzeigen
FEMA 3598Dihydro Eugeno4-PROPYLGUAICOL
4-Hydroxy-3-methoxypropylbenzene1-Propyl-3-methoxy-4-hydroxybenzene1-(4-Hydroxy-3-methoxyphenyl)propaneFEMA No. 3598DTXSID2047199NSC-53043A3XE712277DTXCID0027199

Datenbank-Bezeichner

CAS
2785-87-7
PubChem CID
17739
DTXSID
DTXSID2047199
ChEMBL
CHEMBL3186884
ChEBI
CHEBI:167417
UNII
A3XE712277
EC Number
220-499-0
Nikkaji
J15.754F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,2
Polarare Oberfläche (TPSA)
29,5 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
3
Schwere Atome
12
Formalladung
0
Komplexität
125

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Methoxy-4-propylphenol) -> IFRA transparency List
LogP2.390
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.034-1.040
Flavoring AgentsEU Flavoring substances
Solubility · 2 Einträge

slightly soluble in water; soluble in fat

miscible (in ethanol)

Boiling Point · 2 Einträge

125.00 to 126.00 °C. @ 14.00 mm Hg

250 °C

Refractive Index1.520-1.525
Physical Description · 2 Einträge

Liquid; CBI

Colourless oily liquid, warm, spicy, sweet, and slightly floral balsamic odour

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H317 (97.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1817 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 5 Einträge

Chemical: Phenol, 2-methoxy-4-propyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Phenol, 2-methoxy-4-propyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-methoxy-4-propyl- 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: 16-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18941

Phenol, 2-methoxy-4-propyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Sens. 1 (97.9%)

Toxikologische Informationen

TreatmentTreat symptomatically and supportively. Do not induce vomiting. (L1610)
Health EffectsDermatitis (A2445).
Exposure RoutesDermal (L1609, A2445) ; eye contact (L1609, A2445) ; inhalation (L1609, A2445) ; oral (L1609, A2445)

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

UsesUsed as flavoring and fragrance ingredient (L1609).
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards · 6 Einträge

2-Methoxy-4-propylphenol

Phenol, 2-methoxy-4-propyl-; 4-Propyl-ortho-methoxyphenol; 4-Propylguaicol; 5-Propyl-ortho-hydroxyanisole; Dihydroeugenol

IFRA_STD_191.pdf

49

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Household ProductsInformation on 7 consumer products that contain Dihydroeugenol in the following categories is provided:
Use Classification · 6 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 Einträge

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

Phenol, 2-methoxy-4-propyl-: ACTIVE

Restriction Limits in the Finished Product (%)

Zugehörige Reaktionen

12
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 94708
HRID 94708als ProduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 602831
HRID 602831als Produktuspto-grants-2011_03
Reaktionsgleichung von HRID 625990
HRID 625990als Eduktuspto-grants-2016_04
Reaktionsgleichung von HRID 625998
HRID 625998als Eduktuspto-grants-2016_04
Reaktionsgleichung von HRID 1023900
HRID 1023900als Eduktuspto-grants-2014_05
Reaktionsgleichung von HRID 1023908
HRID 1023908als Eduktuspto-grants-2014_05
Reaktionsgleichung von HRID 1209768
HRID 1209768als ProduktTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
Reaktionsgleichung von HRID 1635789
HRID 1635789als Produktuspto-grants-2003_01
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Physikochemische Eigenschaften

Schmelzpunkt
16 °C · 16°C
Siedepunkt
125 · 125-126 °C14 mm Hg(lit.)
Dichte
1.038 g/mL · 1.038 g/mL at 25 °C(lit.)
Dampfdruck
3 Pa · 3Pa at 25℃
Brechungsindex
20 · n20/D 1.522(lit.)
FEMA
3598 · 3598 | 2-METHOXY-4-PROPYLPHENOL
Flammpunkt
230 °F · >230 °F
storage temp.
2 · 2-8°C, stored under nitrogen
pka
10.04 · 10.04±0.18(Predicted)
Geruch (Odor)
100 % · at 100.00 %. clove sharp spicy sweet phenolic powdery allspice
Geruchsart
spicy
Biologische Quelle
synthetic
Wasserlöslichkeit
1.1 g/L · 1.1g/L at 20℃
JECFA Number
717 · 717
Henry's Law Constant
4.3 · 4.3×100 mol/(m3Pa) at 25℃, McFall et al. (2020)
Major Application
flavors and fragrances
Kosmetik-Inhaltsstoffe Funktionen
PERFUMING
InChI
1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
InChIKey
PXIKRTCSSLJURC-UHFFFAOYSA-N
SMILES
CCCc1ccc(O)c(OC)c1
LogP
2.8 at · 2.8 at 20℃
EPA chemische Informationen
2 · Phenol, 2-methoxy-4-propyl- (2785-87-7)
Toxicity SummaryDihydroeugenol may cause allergic contact dermatitis via two different mechanisms: The poison ivy and the phenolic radical mechanisms (A2445).
Signs and SymptomsChoking, drowsiness, and respiratory disruptions after inhalation; irritation, and reddening of the eyes; skin irritation; queasiness, and stomach aches following ingestion(L1609, MSDS).
Carcinogen ClassificationNo indication of carcinogenicity (not listed by IARC). (L135)
Toxicity DataLD50: 2000.00 mg/kg (Oral, Mouse) (L1609) LD50: 2600.00 mg/kg (Oral, Rat) (L1609) LD50: 310.00 mg/kg (Dermal, Rabbit) (L1609)

Sicherheitsdaten

wgk
2
tsca
TSCA listed
ridadr
UN 2810 6.1/PG 3
RTECS-Nr.
SL8050000
risk_code
24-38
hazard_code
T
safety_code
36/37-45
hazard_class
6.1(b)
packing_group
III
Speicherklasse
10 - Combustible liquids
Hazard Classifications
Eye Dam. 1Skin Irrit. 2Skin Sens. 1BSTOT SE 3
· 6 Einträge

0.13 [Products applied to the lips]

0.039 [Products applied to the axillae]

0.78 [Products applied to the face/body using fingertips]

0.73 [Products related to fine fragrances]

0.19 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.19 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

Anwendungen · 3 Einträge

Beschreibung2-Methoxy-4-propylphenol has a warm, spicy, sweet, and slightly floral balsamic odor. It may be prepared by catalytic reduction of eugenol with a palladium- or platinum-black catalyst.

OccurrenceReported found in rum, smoked fish, cured pork, cognac, malt whiskey, fermented tea, mushroom, rhubarb, dried bonito, cuttlefish and maté.

VerwendenPotential applications include the profile enhancement of smoke flavors, clove, spicy nuances for cinnamon and pepper, vanilla, and fruit nuances.

Darstellung

synthetischeBy catalytic reduction of eugenol with a palladium- or platinum-black catalyst.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Cyclohexene, 4-propyl-(Z)-2-Methoxy-4-(prop-1-enyl)phenol4-PropylcyclohexanolToluol-4-sulfonohydrazidBenzyl-2-methoxy-4-prop-1-enylphenylether1-Benzyloxy-2-methoxy-4-(1-propenyl)benzene(E)-2-Methoxy-4-(prop-1-enyl)phenolEugenol

Nachgelagerte Produkte

Butylformamide3,4-DimethoxyphenolPropylcyclohexan4-Methylcyclohexanol, isomerengemisch2,6-Dimethoxyphenol4-Propylphenol4-Propylbenzoic acid