CAS 3616-56-6 (2,2-Diethoxyethyl)dimethylamine (HCID 77163)

Substructure search Find similar structures

Basic information

CAS: 3616-56-6
Standard SMILES: CCOC(CN(C)C)OCC
InChIKey: SSFAUOAQOOISRQ-UHFFFAOYSA-N
Molecular formula: C8H19NO2
Average molar mass: 161.24 g/mol
Monoisotopic mass: 161.14157885

Names & identifiers

Preferred name: (2,2-Diethoxyethyl)dimethylamine
IUPAC: 2,2-diethoxy-N,N-dimethylethanamine
English name: 2,2-Diethoxy-N,N-dimethylethylamine
Molecular formula: C8H19NO2
Molecular weight: 161.24

Names & synonyms

2,2-Diethoxy-N,N-dimethylethanamine(Dimethylamino)acetaldehyde diethyl acetal(2,2-Diethoxyethyl)dimethylamineEINECS 222-800-0SSFAUOAQOOISRQ-UHFFFAOYSA-DTXSID80189726EC 222-800-0NSC 62042RefChem:3943532.2DiethoxyN.NdimethylethylamineDTXCID40112217222-800-0

Show more names

N-(2,2-DIETHOXYETHYL)DIMETHYLAMINE2,2-DIETHOXY-1-DIMETHYLAMINOETHANE2,2-Diethyoxy-N,N-dimethylethylamineEthanamine,2,2-diethoxy-N,N-dimethyl-

InChI=1/C8H19NO2/c1-5-10-8(11-6-2)7-9(3)4/h8H,5-7H2,1-4H33616-56-62,2-Diethoxy-N,N-dimethylethylamineDIMETHYLAMINOACETALDEHYDE DIETHYL ACETALEthanamine, 2,2-diethoxy-N,N-dimethyl-MFCD000092322,2-diethoxy-N,N-dimethylethan-1-aminedimethylaminoacetaldehyde diethylacetal

Database identifiers

CAS: 3616-56-6
PubChem CID: 77163
DTXSID: DTXSID80189726
UNII: E7NA7DR7QQ
EC Number: 222-800-0
Nikkaji: J97.891D

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 21.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 80.2

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds

Physical DescriptionClear yellow liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Boiling point: 170 °C · 170 °C (lit.)
Density: 0.883 g/mL · 0.883 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.411(lit.)
Flash point: 113 °F · 113 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
pka: 9.35 · 9.35±0.28(Predicted)
color: Colorless to Almost colorless
BRN: 1739149 · 1739149
InChI: InChI=1S/C8H19NO2/c1-5-10-8(11-6-2)7-9(3)4/h8H,5-7H2,1-4H3
InChIKey: SSFAUOAQOOISRQ-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (98.1%): 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 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 05-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10593

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See N,N-Dimethylformamide dimethyl acetal.

Hazard Classes and CategoriesFlam. Liq. 3 (98.1%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29221990
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 16-26-36/37/39
hazard_class: 3
Storage Class

Chemistry & industry

Applications

UsesDimethylaminoacetaldehyde Diethyl Acetal is used in the preparation of biindoles via copper-mediated regioselective dehydrogenative homocoupling of N-pyrimidyl indoles.