Grundinformationen
- 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
slightly soluble in water; soluble in fat
miscible (in ethanol)
Boiling Point
125.00 to 126.00 °C. @ 14.00 mm Hg
250 °C
Refractive Index1.520-1.525
Physical Description
Liquid; CBI
Colourless oily liquid, warm, spicy, sweet, and slightly floral balsamic odour
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)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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
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)
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
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
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
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
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Phenol, 2-methoxy-4-propyl-: ACTIVE
Restriction Limits in the Finished Product (%)
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
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.
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