Grundinformationen
- Standard-SMILES
CCCc1ccc(O)cc1- InChIKey
KLSLBUSXWBJMEC-UHFFFAOYSA-N- Summenformel
- C9H12O
- Durchschnittliche Molmasse
- 136,19 g/mol
- Monoisotopische Masse
- 136,088815
Überblick
4-Propylphenol is an alkylbenzene.
Namen und Bezeichner
- Bevorzugter Name
- 4-Propylphenol
- IUPAC
- 4-propylphenol
- Lokaler Name
- 4-Propylphenol
- Englischer Name
- 4-Propylphenol
- Summenformel
- C9H12O
- Molmasse
- 136.19
Namen und Synonyme
4-PROPYLPHENOL645-56-74-n-Propylphenolp-PropylphenolDihydrochavicolPhenol, 4-propyl-Phenol, p-propyl-1-Hydroxy-4-n-propylbenzeneFEMA No. 3649DTXSID9022100H27VG833JYNSC-65647
Weitere Namen anzeigen
FEMA 36493POp-propyl-pheno4-propyl-phenoPhenol,4-propyl-Phenol,p-propyl-
DTXCID402100RefChem:100429211-446-2p-n-Propylphenol4-Propyl-phenolp-HydroxypropylbenzeneMFCD00002395NSC 65647
Datenbank-Bezeichner
- CAS
645-56-7- PubChem CID
- 12580
- DTXSID
DTXSID9022100- ChEMBL
CHEMBL35297- ChEBI
CHEBI:34434- UNII
- H27VG833JY
- EC Number
- 211-446-2
- Nikkaji
- J13.769C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 82,7
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (p-Propylphenol) -> IFRA transparency List
LogP
3.20
3.0
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.980-0.986
Flavoring AgentsEU Flavoring substances
Solubility
1.28 mg/mL at 25 °C
insoluble in water; soluble in fat
miscible (in ethanol)
Boiling Point
232.00 to 233.00 °C. @ 760.00 mm Hg
232 °C
Melting Point21 - 22 °C
Refractive Index1.523-1.527
Physical Description
Yellow liquid; mp = 20-22 deg C; [Alfa Aesar MSDS]
Solid
Colourless liquid, phenolic odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 22 °C · 22°C
- Siedepunkt
- 232 °C · 232 °C(lit.)
- Dichte
- 0.983 g/mL · 0.983 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.523(lit.)
- FEMA
- 3649 · 3649 | P-PROPYLPHENOL
- Flammpunkt
- 232 °F · 232 °F
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 9.99 · 9.99±0.13(Predicted)
- Aggregatzustand
- Liquid
- Wichte
- 0.99 · 0.99
- Farbe
- Clear yellow
- Geruch (Odor)
- 0.1 % · at 0.10 % in propylene glycol. medicinal phenolic
- Geruchsart
- phenolic
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 1.427 g/L · 1.427g/L(25 ºC)
- JECFA Number
- 696 · 696
- BRN
- 1363429 · 1363429
- Henry's Law Constant
- 1.7 · 1.7×100 mol/(m3Pa) at 25℃, Mackay et al. (2006)
- InChI
- 1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
- InChIKey
- KLSLBUSXWBJMEC-UHFFFAOYSA-N
- SMILES
- CCCc1ccc(O)cc1
- LogP
- 3.01 · 3.01
- CAS Datenbank
- 645 · 645-56-7(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Phenol, 4-propyl-(645-56-7)
- EPA chemische Informationen
- p-Propylphenol (645-56-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (91.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1446 reports by companies from 9 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Phenol, 4-propyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenol, 4-propyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Propyl and butyl phenols
Hazards Summary
Causes zonal hepatitis, kidney changes, and normocytic anemia in oral, repeated-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Toxic by ingestion; [Alfa Aesar MSDS] See 4-Ethylphenol.
Hazard Classes and CategoriesSkin Corr. 1B (91.1%)
Toxikologische Informationen
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3145 8/PG 3
- hs_code
- 29071900
- RTECS-Nr.
- SM8610000
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-28-36/37/39-45-36
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites4-n-Propylphenol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propylphenoxy)oxane-2-carboxylic acid.
Cellular LocationsMembrane
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPhenol, 4-propyl-: ACTIVE
Anwendungen
OccurrenceReported found in rum, malt whiskey and malt.
VerwendenIntermediates of Liquid Crystals
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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