4,4-Dimethyl-3-oxovaleronitril

Pentanenitrile, 4,4-dimethyl-3-oxo-

HCID 108871CAS 59997-51-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC(C)(C)C(=O)CC#N
InChIKey: MXZMACXOMZKYHJ-UHFFFAOYSA-N
Summenformel: C7H11NO
Durchschnittliche Molmasse: 125,17 g/mol
Monoisotopische Masse: 125,08406397

Namen und Bezeichner

Bevorzugter Name: Pentanenitrile, 4,4-dimethyl-3-oxo-
IUPAC: 4,4-dimethyl-3-oxopentanenitrile
Lokaler Name: 4,4-Dimethyl-3-oxovaleronitril
Englischer Name: Pivaloylacetonitrile
Summenformel: C7H11NO
Molmasse: 125.17

Namen und Synonyme

Pivaloylacetonitrile4,4-Dimethyl-3-oxopentanenitrile59997-51-24,4-Dimethyl-3-oxovaleronitrilePentanenitrile, 4,4-dimethyl-3-oxo-EINECS 262-017-1Valeronitrile, 4,4-dimethyl-3-oxo-DTXSID6069375RefChem:859944DTXCID1042736262-017-1Trimethylacetylacetonitrile

Weitere Namen anzeigen

PivaloylnitrileTIMTEC-BB SBB008437Pivaloylacetonitrile>Pivaloylacetonitrile,97%Pivaloylacetonitrile 97%

4,4-Dimethyl-3-oxo-pentanenitrileMFCD00010208Pyvaolylacetonitrilecyanopinacolone1-CYANOPINACOLONEMPF9VR4X5R4,4-Dimethyl-3-oxopentanenitrile;4,4-Dimethyl-3-oxopentanenitrile1-cyano-3,3-dimethyl-2-butanone

Datenbank-Bezeichner

CAS: 59997-51-2
PubChem CID: 108871
DTXSID: DTXSID6069375
UNII: MPF9VR4X5R
EC Number: 262-017-1
Nikkaji: J27.730D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Schmelzpunkt: 66 · 66-69 °C(lit.)
Siedepunkt: 125 · 125-126 °C22 mm Hg(lit.)
Dichte: 1.0459 · 1.0459 (rough estimate)
Brechungsindex: 1.4693 · 1.4693 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 10.25 · 10.25±0.10(Predicted)
Aggregatzustand: Crystals or Crystalline Powder
Farbe: White to cream
Wasserlöslichkeit: Insoluble in water.
BRN: 1746674 · 1746674
InChI: InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
InChIKey: MXZMACXOMZKYHJ-UHFFFAOYSA-N
SMILES: C(#N)CC(=O)C(C)(C)C
CAS Datenbank: 59997 · 59997-51-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4,4-Dimethyl-3-oxopentanenitrile(59997-51-2)
EPA chemische Informationen: 4 · Pentanenitrile, 4,4-dimethyl-3-oxo- (59997-51-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 99 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 30-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26358

Hazard Classes and CategoriesAcute Tox. 3 (92.9%)

Sicherheitsdaten

F: 8
wgk: 3
tsca: TSCA listed
ridadr: UN 3439 6.1/PG 3
hs_code: 29269090
RTECS-Nr.: SA2991000
risk_code: 25
hazard_code: T
safety_code: 36/37/39-45
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPentanenitrile, 4,4-dimethyl-3-oxo-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenTrimethylacetylacetonitrile is a useful intermediate. 4,4-Dimethyl-3-oxopentanenitrile has been used in the preparation of 4,4-dimethyl-3-oxo-2-benzylpentanenitrile, 4,4-dimethyl-3-oxo-2-(4-hydroxybenzyl)pentanenitrile, 4,4-dimethyl-3-oxo-2-(4-methoxybenzyl)pentanenitrile, 4,4-dimethyl-3-oxo-2-(4-fluorobenzyl)pentanenitrile, 4,4-dimethyl-3-oxo-2-(3,4-methylenedioxybenzyl)pentanenitrile, 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-phenylurea.