3,5-Dimethyl-1-adamantanol

HCID 265793

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Grundinformationen

CAS: 707-37-9
Standard-SMILES: CC12CC3CC(C)(C1)CC(O)(C3)C2
InChIKey: LBWCITVBZLTEKW-UHFFFAOYSA-N
Summenformel: C12H20O
Durchschnittliche Molmasse: 180,29 g/mol
Monoisotopische Masse: 180,15141526

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethyl-1-adamantanol
IUPAC: 3,5-dimethyladamantan-1-ol
Englischer Name: 3,5-Dimethyl-1-adamantanol
Summenformel: C12H20O
Molmasse: 180.29

Namen und Synonyme

3,5-Dimethyl-1-adamantanol707-37-91-Hydroxy-3,5-dimethyladamantane1,3-Dimethyl-5-hydroxyadamantane1,3-dimethyl-5-adamantanolUNII-L7QMG2CGV93,5-Dimethyl-1-hydroxyadamantaneL7QMG2CGV95,7-Dimethyl-3-adamantanolNSC-102294Dimethyladamantanol [USP]DTXSID10295485

Weitere Namen anzeigen

ST5202979NSC 102294AKOS BC-0635AG-690/09406022Memantine USP RC BMemantine Impurity 2Adamantane Impurity B3,5-dimethyl-1-goldalkaneol

Dimethyladamantanol (USP)TRICYCLO(3.3.1.1(SUP 3,7))DECAN-1-OL, 3,5-DIMETHYL-RefChem:91579DTXCID00246623LBWCITVBZLTEKW-UHFFFAOYSA-N3,5-dimethyladamantan-1-olMFCD00074775NSC102294

Datenbank-Bezeichner

CAS: 707-37-9
PubChem CID: 265793
DTXSID: DTXSID10295485
UNII: L7QMG2CGV9
EC Number: 615-150-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 240

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index · 2 Einträge

1295；1315；1333；1345；1295

1807；1824；1840

Physikochemische Eigenschaften

Schmelzpunkt: 95 °C · 95 °C
Siedepunkt: 247.2 · 247.2±8.0 °C(Predicted)
Dichte: 1.121 · 1.121±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 15.41 · 15.41±0.60(Predicted)
Farbe: White to Off-White
Major Application: pharmaceutical small molecule
InChI: InChI=1S/C12H20O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9,13H,3-8H2,1-2H3
InChIKey: LBWCITVBZLTEKW-UHFFFAOYSA-N
SMILES: C12(O)CC3(C)CC(CC(C)(C3)C1)C2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H413 (25%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.