1-Hexanthiol

1-Hexanethiol

HCID 8106CAS 111-31-9

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Grundinformationen

Standard-SMILES: CCCCCCS
InChIKey: PMBXCGGQNSVESQ-UHFFFAOYSA-N
Summenformel: C6H14S
Durchschnittliche Molmasse: 118,24 g/mol
Monoisotopische Masse: 118,08162162

Namen und Bezeichner

Bevorzugter Name: 1-Hexanethiol
IUPAC: hexane-1-thiol
Lokaler Name: 1-Hexanthiol
Englischer Name: 1-Hexanethiol
Summenformel: C6H14S
Molmasse: 118.24

Namen und Synonyme

1-HEXANETHIOLHexane-1-thiolHexyl mercaptanHexanethioln-Hexanethioln-HexylmercaptanUSAF EK-4628Mercaptan C6DTXSID0051574EINECS 203-857-0UNII-1KH2129A0QBRN 1731295

Weitere Namen anzeigen

hexylthiolusafek-4628n-Hexylthiol1-hexylthiol

1KH2129A0Q1-HEXANETHIOL [FHFI]DTXCID4030126FEMA NO. 3842FEMA 38424-01-00-01705 (Beilstein Handbook Reference)1hexanethiol1Mercaptohexane

Datenbank-Bezeichner

CAS: 111-31-9
PubChem CID: 8106
DTXSID: DTXSID0051574
ChEMBL: CHEMBL153339
ChEBI: CHEBI:169314
UNII: 1KH2129A0Q
EC Number: 203-857-0
Nikkaji: J43.519H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 4
Schwere Atome: 7
Formalladung: 0
Komplexität: 27

Physikochemische Eigenschaften

Schmelzpunkt: -81 · -81--80 °C (lit.)
Siedepunkt: 150 · 150-154 °C (lit.)
Dichte: 0.832 g/mL · 0.832 g/mL at 25 °C
Brechungsindex: 20 · n20/D 1.4482(lit.)
FEMA: 3842 · 3842 | 1-HEXANETHIOL
Flammpunkt: 69 °F · 69 °F
storage temp.: Flammables area
pka: 10.55 · 10.55±0.10(Predicted)
Aggregatzustand: Liquid
Wichte: 0.842 · 0.842 (20/4℃)
Farbe: Clear colorless to yellow
Geruch (Odor): 0.1 % · at 0.10 % in propylene glycol. burnt fat sulfury meaty fatty garlic roasted burnt
Geruchsart: burnt
Odor Threshold: 0.000015 ppm · 0.000015ppm
Wasserlöslichkeit: insoluble
JECFA Number: 518 · 518
BRN: 1731295 · 1731295
Henry's Law Constant: 5.2 · 5.2×10-4 mol/(m3Pa) at 25℃, Plyasunova et al. (2004)
Dielectric constant: 4.44 · 4.4400000000000004
InChI: 1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChIKey: PMBXCGGQNSVESQ-UHFFFAOYSA-N
SMILES: CCCCCCS
LogP: 3.37 · 3.37
CAS Datenbank: 111 · 111-31-9(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Hexanethiol(111-31-9)
EPA chemische Informationen: 1 · 1-Hexanethiol (111-31-9)

Sicherheit und Regulatorisches

Sicherheitsdaten

F: 13
OEL: Ceiling: 0.5 ppm (2.7 mg/m3) [15-minute]
wgk: 3
tsca: TSCA listed
ridadr: UN 1228 3/PG 2
hs_code: 29309090
RTECS-Nr.: MO4550000
risk_code: 10-20/22
hazard_code: Xn
safety_code: 23-24/25-16
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 3

Chemie und Industrie

Anwendungen · 2 Einträge

OccurrenceReported found in cooked chicken, beef and pork

Verwenden1-Hexanethiol can be mixed with 4-mercaptophenol to functionalize gold nanoparticles (AuNPs) for use as chemi-resistive sensors. It can also form a protective coating against oxidative reactions and contaminating layers on copper surfaces. It can also be used as a thiol based ligand which finds potential application as a semiconducting material in thin film solar cells.It is used to tune the electrical characteristics in networked carbon nanotube field-effect transistors. It is also used as a monolayer on copper surfaces to retard surface oxidation during exposure to the environment which can then be desorbed effectively with an annealing step in inert N2 to provide a clean Cu surface.