Tricyclo[3.3.1.13,7]decan-1-carbonsure

1-Adamantanecarboxylic acid

HCID 13235CAS 15897-81-1

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Grundinformationen

Standard-SMILES: O=C(O)C12CC3CC(CC(C3)C1)C2
InChIKey: JIMXXGFJRDUSRO-UHFFFAOYSA-N
Summenformel: C11H16O2
Durchschnittliche Molmasse: 180,24 g/mol
Monoisotopische Masse: 180,11502975

Namen und Bezeichner

Bevorzugter Name: 1-Adamantanecarboxylic acid
IUPAC: adamantane-1-carboxylic acid
Lokaler Name: Tricyclo[3.3.1.13,7]decan-1-carbonsure
Englischer Name: 1-Adamantanecarboxylic acid
Summenformel: C11H16O2
Molmasse: 180.24

Namen und Synonyme

1-Adamantanecarboxylic acid828-51-3Adamantoic acidAdamantanecarboxylic acidRefChem:552944DTXCID101505931DTXSID901020894212-584-6Adamantane-1-carboxylic acid1-Carboxyadamantane1-adamantane carboxylic acidMFCD00074720

Weitere Namen anzeigen

1-Adamantyl Carboxylic Acid1-AdamantanecarboxyL1-AdamantanecarboxylicAdamantane-1-carboxylic acid 99%Saxaint-KAKOS BC-06551-ADAMANTOIC ACID

3-ADAMANTANECARBOXYLIC ACIDadamantane carboxylic acidCHEMBL1705681-Adamantane-1-carboxylic acidtricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid(3r,5r,7r)-adamantane-1-carboxylic acidTricyclo[3.3.1.13,7]decane-1-carboxylic acidadamantane-carboxylic acid

Datenbank-Bezeichner

CAS: 15897-81-1、828-51-3
PubChem CID: 13235
DTXSID: DTXSID40870784
ChEMBL: CHEMBL170568、CHEMBL5186120
EC Number: 212-584-6
Nikkaji: J108B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 216

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionWhite powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 172 · 172-174 °C (lit.)
Siedepunkt: 253.08 °C · 253.08°C (rough estimate)
Dichte: 0.9976 · 0.9976 (rough estimate)
Brechungsindex: 1.491 · 1.4910 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol (Slightly)
pka: 4.86 · 4.86±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
Wasserlöslichkeit: Insoluble in water. Solubility in methanol gives very faint turbidity. Soluble in ethanol, chloroform, and dichloromethane.
BRN: 1910637 · 1910637
InChI: InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
InChIKey: JIMXXGFJRDUSRO-UHFFFAOYSA-N
SMILES: C12(C(O)=O)CC3CC(CC(C3)C1)C2
CAS Datenbank: 828 · 828-51-3(CAS DataBase Reference)
NIST chemische Informationen: -1 · Adamantane-1-carboxylic acid(828-51-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 14 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

Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23651

Tricyclo3.3.1.13,7decane-1-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal lethal-dose (mouse) >600 mg/kg; Causes anticonvulsant behavior in lethal-dose studies of mice (route unreported); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)

Sicherheitsdaten

wgk: 3
hs_code: 29162000
RTECS-Nr.: AU4452200
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 · 1 Eintrag

Verwenden1-Adamantanecarboxylic acid can be used as: A stabilizer in the synthesis of monodisperse, highly crystalline CoPt3nanoparticles and porous platinum nanoparticles.An additive in polycondensation reactions to yield conjugated polymers as possible optoelectronic materials.An additive in the allylic substitution reaction, which is catalyzed by palladium in an aqueous medium.