Tricyclo[3.3.1.13,7]decan-1-ol

1-Adamantanol

HCID 64152CAS 768-95-6

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Grundinformationen

Standard-SMILES: OC12CC3CC(CC(C3)C1)C2
InChIKey: VLLNJDMHDJRNFK-UHFFFAOYSA-N
Summenformel: C10H16O
Durchschnittliche Molmasse: 152,23 g/mol
Monoisotopische Masse: 152,12011513

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 1-Adamantanol
IUPAC: adamantan-1-ol
Lokaler Name: Tricyclo[3.3.1.13,7]decan-1-ol
Englischer Name: 1-Adamantanol
Summenformel: C10H16O
Molmasse: 152.23

Namen und Synonyme

1-AdamantanolAdamantan-1-ol768-95-61-HydroxyadamantaneP9J0B0C8ZBTricyclo(3.3.1.13,7)decan-1-olTricyclo[3.3.1.13,7]decan-1-olNSC-91633NSC-108837DTXSID10227620RefChem:429053DTXCID60150111

Weitere Namen anzeigen

1-AD-OH1-Admantanol1-Adamatanol1-ADA-OHdamantol-(1)

212-202-81-Adamantoladamantanol1-adamantyl alcoholTricyclo[3.3.1.1(3,7)]decan-1-olMFCD00074729NSC 91633(3s,5s,7s)-adamantan-1-ol

Datenbank-Bezeichner

CAS: 768-95-6
PubChem CID: 64152
DTXSID: DTXSID10227620
ChEMBL: CHEMBL2041310
UNII: P9J0B0C8ZB
EC Number: 212-202-8
Nikkaji: J3.324C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 144

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesCoriolis coupling

Physikochemische Eigenschaften

Schmelzpunkt: 247 °C · 247 °C (subl.) (lit.)
Siedepunkt: 214.73 °C · 214.73°C (rough estimate)
Dichte: 0.8544 · 0.8544 (rough estimate)
Brechungsindex: 1.488 · 1.4880 (estimate)
Flammpunkt: 240 °C · 240°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder or Needles
pka: 15.38 · 15.38±0.20(Predicted)
Farbe: White to off-white
Wasserlöslichkeit: Soluble in ethanol , methanol, and diethyl ether. Partly miscible in water.
BRN: 1903952 · 1903952
Henry's Law Constant: 6 · 6.0×100 mol/(m3Pa) at 25℃, Roon et al. (2005)
InChI: 1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2/t7-,8+,9-,10-
InChIKey: VLLNJDMHDJRNFK-UHFFFAOYSA-N
SMILES: OC12C[C@H]3C[C@H](C[C@H](C3)C1)C2
CAS Datenbank: 768 · 768-95-6(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Adamantanol(768-95-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H228 (33.3%): Flammable solid [Danger Flammable solids]

P210, P240, P241, 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, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Sol. 2 (33.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29061900
RTECS-Nr.: AU4980000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-36-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung1-Adamantanol is a cyclic molecule with a hydroxyl group. It is produced by the oxidation of 2-methyl-2-adamantanol. 1-Adamantanol has been shown to be an effective substrate for bioremediation in wastewater treatment plants and can be used as a precursor to produce trifluoroacetic acid.

Verwenden1-Adamantanol was used in the preparation of 1,3-adamantanediol. It is used in the manufacture of synthetic adamantane derivatives and adapalene.