2-Propylphenol (HCID 12570)

Überblick

2-propylphenol is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.

Namen und Bezeichner

Bevorzugter Name: 2-Propylphenol
IUPAC: 2-propylphenol
Lokaler Name: 2-Propylphenol
Englischer Name: 2-n-Propylphenol
Summenformel: C9H12O
Molmasse: 136.19

Namen und Synonyme

2-PROPYLPHENOL2-n-Propylphenol644-35-9o-PropylphenolPhenol, 2-propyl-Phenol, o-propyl-1-Hydroxy-2-n-propylbenzene1-(2-Hydroxyphenyl)propaneFEMA No. 3522DTXSID9047702NSC-65646333R6F6T3N

Weitere Namen anzeigen

FEMA 3522o-propyl-pheno-propyl-pheno2-propyl-phenoPhenol,o-propyl-Phenol,2-propyl-Compound Fr13746

DTXCID7027700CHEBI:147331RefChem:89328211-415-3o-n-Propylphenol1-Hydroxy-2-propylbenzenepropylphenolo-propyl-phenol

Datenbank-Bezeichner

CAS: 644-35-9
PubChem CID: 12570
DTXSID: DTXSID9047702
ChEMBL: CHEMBL225569
ChEBI: CHEBI:147331
UNII: 333R6F6T3N
EC Number: 211-415-3
Nikkaji: J44.157K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 90,7

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (o-Propylphenol) -> IFRA transparency List

LogP · 2 Einträge

2.93

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.988-0.996

Flavoring AgentsEU Flavoring substances

Physikochemische Eigenschaften

Schmelzpunkt: 7 °C · 7°C
Siedepunkt: 224 · 224-226 °C (lit.)
Dichte: 0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.527(lit.)
FEMA: 3522 · 3522 | O-PROPYLPHENOL
Flammpunkt: 200 °F · 200 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: clear liquid
pka: 1 · pK1:10.5 (25°C)
Farbe: Colorless to Light yellow
Geruch (Odor): 0.1 % · at 0.10 % in propylene glycol. medicinal phenolic smoky
Geruchsart: phenolic
Biologische Quelle: synthetic
Wasserlöslichkeit: 1.664 g/L · 1.664g/L(25 ºC)
JECFA Number: 695 · 695
BRN: 1363932 · 1363932
Henry's Law Constant: 2.7 · 2.7×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
Major Application: flavors and fragrances
InChI: 1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
InChIKey: LCHYEKKJCUJAKN-UHFFFAOYSA-N
SMILES: CCCc1ccccc1O
LogP: 3.01 · 3.01
CAS Datenbank: 644 · 644-35-9(CAS DataBase Reference)
EPA chemische Informationen: o-Propylphenol (644-35-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 307 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Phenol, 2-propyl-

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

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

Other Safety InformationEvaluation - Propyl and butyl phenols

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3145 8/PG 3
hs_code: 29071900
RTECS-Nr.: SM8600000
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: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPhenol, 2-propyl-: ACTIVE

Anwendungen · 2 Einträge

OccurrenceReported found in coffee.

Verwenden2-Propylphenol can be used as:A ligand to prepare iridium complex for the study of equilibria between iridium hydride alkylidene structures and their corresponding hydride olefin isomers.A model compound in the study of Pt/C-catalyzed H-D exchange reactions of aromatic compounds using D2O.