CAS 2016-04-8 1,1-Bis(benzyloxy)trimethylamine (HCID 74837)

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Basic information

CAS: 2016-04-8
Standard SMILES: CN(C)C(OCc1ccccc1)OCc1ccccc1
InChIKey: JFIKHFNGAURIIB-UHFFFAOYSA-N
Molecular formula: C17H21NO2
Average molar mass: 271.35 g/mol
Monoisotopic mass: 271.15722891

Names & identifiers

Preferred name: 1,1-Bis(benzyloxy)trimethylamine
IUPAC: N,N-dimethyl-1,1-bis(phenylmethoxy)methanamine
English name: N,N-Dimethylformamide dibenzyl acetal
Molecular formula: C17H21NO2
Molecular weight: 271.35

Names & synonyms

2016-04-8N,N-dimethyl-1,1-bis(phenylmethoxy)methanamine1,1-Bis(benzyloxy)trimethylamineDTXSID20173987EINECS 217-946-7RefChem:409700DTXCID1096478217-946-7N,N-Dimethylformamide dibenzyl acetal1,1-bis(benzyloxy)-N,N-dimethylmethanamineMethanamine, N,N-dimethyl-1,1-bis(phenylmethoxy)-N,N-Dimethylformamide dibenzylacetal

Show more names

SKL1151DMF-DBZA1,1-DIBENZYLOXYTRIMETHYLAMINE[Bis(benzyloxy)methyl]dimethylamineN,N-Dimethylformamie Dibenzyl AcetalBis(benzyloxy)-N,N-dimethylmethanamine1,1-dibenzyloxy-n,n-dimethylmethylamineN,N-Dimethyl-α,α-bis(benzyloxy)methanamine

MFCD00014869NF2BFK2RSZSCHEMBL133145dimethyl formamide dibenzylacetaldimethyl formamide dibenzyl acetal[bis(phenylmethoxy)methyl]dimethylamineAKOS024348888FD10876

Database identifiers

CAS: 2016-04-8

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 21.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 20
Formal charge: 0
Complexity: 223

Physicochemical properties

Boiling point: 118 · 118-120 °C(lit.)
Density: 1.045 g/mL · 1.045 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.536(lit.)
Flash point: 212 °F · 212 °F
solubility: Soluble in variety of inert solvents.
pka: 5.07 · 5.07±0.50(Predicted)
Sensitive: Moisture Sensitive
InChI: InChI=1S/C17H21NO2/c1-18(2)17(19-13-15-9-5-3-6-10-15)20-14-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKey: JFIKHFNGAURIIB-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)(OCC1=CC=CC=C1)N(C)C
CAS DataBase Reference: 2016 · 2016-04-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 3-21
wgk: 3
risk_code: 36/37/38
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesN,N-Dimethylformamide diethyl acetal was used in quantification of cocaine and its primary metabolite, benzoyl ecgonine from urine matrix by gas chromatography.