12-Mercaptododecanoic acid

HCID 566670CAS 82001-53-4

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Grundinformationen

Standard-SMILES: O=C(O)CCCCCCCCCCCS
InChIKey: SDAWVOFJSUUKMR-UHFFFAOYSA-N
Summenformel: C12H24O2S
Durchschnittliche Molmasse: 232,38 g/mol
Monoisotopische Masse: 232,14970101

Namen und Bezeichner

Bevorzugter Name: 12-Mercaptododecanoic acid
IUPAC: 12-sulfanyldodecanoic acid
Englischer Name: 12-Mercaptododecanoic acid
Summenformel: C12H24O2S
Molmasse: 232.38

Namen und Synonyme

12-Mercaptododecanoic acid82001-53-4DTXSID70340708RefChem:437346DTXCID50291789625-360-112-Sulfanyldodecanoic acidDodecanoic acid, 12-mercapto-12-Mercaptododecanic Acid12-Sulfanyldodecanoic acid #SCHEMBL41249612-mercapto-1-dodecanoic acid

Weitere Namen anzeigen

12-Mercaptododecanoic acid 96%12-Mercaptododecanoic acid ,97%12-Mercaptododecanoic acid, 96%12-Mercaptododecanoic acid, 99%AR-1H3097MFCD08705252AKOS028108696AS-92264

Datenbank-Bezeichner

CAS: 82001-53-4
PubChem CID: 566670
DTXSID: DTXSID70340708
EC Number: 625-360-1
Nikkaji: J691.364D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,6
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 11
Schwere Atome: 15
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Schmelzpunkt: 46 · 46-50 °C
Siedepunkt: 366.5 · 366.5±15.0 °C(Predicted)
Dichte: 0.987 · 0.987±0.06 g/cm3(Predicted)
Flammpunkt: 110 ℃ · >110℃
storage temp.: 2 · 2-8°C
pka: 4.78 · 4.78±0.10(Predicted)
Aggregatzustand: solid
InChI: 1S/C12H24O2S/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-11H2,(H,13,14)
InChIKey: SDAWVOFJSUUKMR-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCCCCCCS

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3335
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenThis compound is used to produce hydrophilic SAMs. The resulting monolayers which are terminated with carboxylic acids can be further functionalized to introduce more complex end groups. Used in a study of the effect of molecular structure on the precision of copper-bound α,ω-mercaptoalkanoic acid "molecular ruler" stacks.