CAS 135-79-5 6-Isopropylquinoline (HCID 67285)

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Grundinformationen

CAS: 135-79-5
Standard-SMILES: CC(C)c1ccc2ncccc2c1
InChIKey: NKCQEIXYLHACJC-UHFFFAOYSA-N
Summenformel: C12H13N
Durchschnittliche Molmasse: 171,24 g/mol
Monoisotopische Masse: 171,10479942

Namen und Bezeichner

Bevorzugter Name: 6-Isopropylquinoline
IUPAC: 6-propan-2-ylquinoline
Lokaler Name: 6-(Isopropyl)chinolin
Englischer Name: 6-Isopropylquinoline
Summenformel: C12H13N
Molmasse: 171.24

Namen und Synonyme

6-Isopropylquinoline135-79-5Quinoline, 6-(1-methylethyl)-6-(Isopropyl)quinoline8GE3N8WV7YEINECS 205-220-2AI3-36194QUINOLINE, 6-ISOPROPYL-6(Isopropyl)quinolineRefChem:543494Quinoline, 6(1methylethyl)205-220-2

Weitere Namen anzeigen

ISOPROPYL QUINOLINE6-Isopropylquinoline>6-ISOPROPYLQUINOLINE 97+%6-(1-methylethyl)-quinolin6-(1-methylethyl)-Quinoline6-Isopropylquinoline, ≥ 97.0%6-ISOPROPYLQUINOLINE ISO 9001：2015 REACH

6-propan-2-ylquinoline6-(1-Methylethyl)quinoline6-(propan-2-yl)quinolineMFCD00047615DTXSID9047465UNII-8GE3N8WV7YSCHEMBL112749CHEMBL3183913

Datenbank-Bezeichner

CAS: 135-79-5
PubChem CID: 67285
DTXSID: DTXSID9047465
ChEMBL: CHEMBL3183913
UNII: 8GE3N8WV7Y
EC Number: 205-220-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 12,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 165

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Quinolines

FragrancesFragrance Ingredient (6-Isopropylquinoline) -> IFRA transparency List

Vapor Pressure0.01 [mmHg]

Physical DescriptionColorless to yellow liquid with an earthy, woody odor; [Bedoukian Research MSDS]

Collision Cross Section138.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9047465]

Physikochemische Eigenschaften

Siedepunkt: 143 °C · 143°C 12mm
Dichte: 1 · 1,02 g/cm3
Brechungsindex: 1.588 · 1.5880-1.5920
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
pka: 5.16 · 5.16±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (99.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 316 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Quinoline, 6-(1-methylethyl)-

Quinoline, 6-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Quinoline, 6-(1-methylethyl)-: Environment tier I assessment

Hazards SummaryAn irritant; No skin sensitization observed in humans at 2% in petrolatum; Harmful by ingestion; Toxic by skin contact; [Bedoukian Research MSDS] See Quinoline.

Hazard Classes and CategoriesAcute Tox. 4 (99.7%)