CAS 4909-78-8 1,1-Bis(2,2-dimethylpropoxy)-N,N-dimethylmethanamine (HCID 78623)

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Grundinformationen

CAS: 4909-78-8
Standard-SMILES: CN(C)C(OCC(C)(C)C)OCC(C)(C)C
InChIKey: KEXFRBIOHPDZQM-UHFFFAOYSA-N
Summenformel: C13H29NO2
Durchschnittliche Molmasse: 231,37 g/mol
Monoisotopische Masse: 231,21982917

Überblick

used for preparation of Fmoc-aminoacyloxybenzyl handles; avoids formation of dimers & racemization; structure given in first source

Namen und Bezeichner

Bevorzugter Name: 1,1-Bis(2,2-dimethylpropoxy)-N,N-dimethylmethanamine
IUPAC: 1,1-bis(2,2-dimethylpropoxy)-N,N-dimethylmethanamine
Lokaler Name: 1,1-Bis(2,2-dimethylpropoxy)-N,N,N-trimethylamin
Englischer Name: N,N-DIMETHYLFORMAMIDE DINEOPENTYL ACETAL
Summenformel: C13H29NO2
Molmasse: 231.37

Namen und Synonyme

N,N-Dimethylformamide dineopentyl acetal4909-78-81,1-bis(2,2-dimethylpropoxy)-n,n-dimethylmethanamineDTXSID30197674N,N-DMFDNPARefChem:822601DTXCID90120165225-536-4N,N-dimethyl-1,1-bis(neopentyloxy)methanamineMethanamine, 1,1-bis(2,2-dimethylpropoxy)-N,N-dimethyl-MFCD00008851[bis(2,2-dimethylpropoxy)methyl]dimethylamine

Weitere Namen anzeigen

1,1-DINEOPENTYLOXYTRIMETHYLAMINEDimethylformamide dineopentyl acetal.1,1-dineopentyloxy-n,n-dimethylmethylamineN,N-Dimethyl[bis(neopentyloxy)]methanamineN,N-Dimethylformamide dineopentyl acetal,99%N,N-Dimethylformamide dineopentyl acetal 99%

EINECS 225-536-4SCHEMBL132714dimethylformamide dineopentyl acetal1,1-Bis(2,2-dimethylpropoxy)-N,N,N-trimethylamineAKOS024348866AS-64795N,N-Dimethylformamide Dineopentyl Acetal [for Esterification]C13H29NO2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 21,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 7
Schwere Atome: 16
Formalladung: 0
Komplexität: 171

Physikochemische Eigenschaften

Schmelzpunkt: 253.5 ℃ · 253.5℃
Siedepunkt: 85 · 85-87 °C/10 mmHg (lit.)
Dichte: 0.829 g/mL · 0.829 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.412(lit.)
Flammpunkt: 125 °F · 125 °F
storage temp.: 0 · Store at 0-5°C
pka: 5.24 · 5.24±0.50(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Wasserlöslichkeit: Hydrolyzes with water.
BRN: 741992 · 741992
InChI: InChI=1S/C13H29NO2/c1-12(2,3)9-15-11(14(7)8)16-10-13(4,5)6/h11H,9-10H2,1-8H3
InChIKey: KEXFRBIOHPDZQM-UHFFFAOYSA-N
SMILES: C(OCC(C)(C)C)(OCC(C)(C)C)N(C)C
CAS Datenbank: 4909 · 4909-78-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (97.5%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationMethanamine, 1,1-bis(2,2-dimethylpropoxy)-N,N-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesFlam. Liq. 3 (97.5%)

Sicherheitsdaten

F: 9-21
wgk: 3
ridadr: 1993
hs_code: 29110000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenN,N-Dimethylformamide dineopentyl acetal helps in the lactonization of ω-hydroxyacids, giving lactones of up to 16-membered rings. It can be used to convert primary alcohols to alkylating agents for use in the alkylation of thiols. It is used in the esterification of Nα-9-fluorenylmethyloxycarbonylamino acids. It was used in the synthesis of 1,3-dialkyl, benzyl and cyclohexyl barbiturate derivatives. It was used as reagent during the synthesis of L-serine and L-cystine stereospecifically labeled with deuterium at the β-position.