CAS 6136-93-2 Acetonitrile, 2,2-diethoxy- (HCID 80223)

Names & identifiers

Preferred name: Acetonitrile, 2,2-diethoxy-
IUPAC: 2,2-diethoxyacetonitrile
English name: Diethoxyacetonitrile
Molecular formula: C6H11NO2
Molecular weight: 129.16

Names & synonyms

Diethoxyacetonitrile6136-93-2Acetonitrile, 2,2-diethoxy-EINECS 228-111-1RefChem:552406228-111-12,2-diethoxyacetonitrileAcetonitrile, diethoxy-MFCD000439822,2-diethoxyethanenitrilecyanodiethoxymethane1,1-Diethoxyacetonitrile

Show more names

diethoxy-acetonitril2,2-Diethoxyacetonitrile,98%DIETHOXYACETONITRILE ISO 9001：2015 REACHChina biggest manufacturer DIETHOXYACETONITRILE 6136-93-2

Diethoxyacetonitrile, 97%SCHEMBL442012DTXSID0064121SBB056427AKOS015843383AB01964CS-W013452AS-18953

Database identifiers

CAS: 6136-93-2
PubChem CID: 80223
DTXSID: DTXSID0064121
EC Number: 228-111-1
Nikkaji: J227.318G

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 98.9

Physicochemical properties

Melting point: -19 · -19--18 °C (lit.)
Boiling point: 167.7 °C/773 · 167.7 °C/773 mmHg (lit.)
Density: 0.929 g/mL · 0.929 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4(lit.)
Flash point: 121 °F · 121 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: liquid
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H3
InChIKey: UDELMRIGXNCYLU-UHFFFAOYSA-N
SMILES: C(#N)C(OCC)OCC
EPA Substance Registry System: Acetonitrile, diethoxy- (6136-93-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H302+H312+H332
Precautionary statements: 210 · P210-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 10 · 10-20/21/22-36/37/38
Safety Statements: 16 · 16-26-27-36/37/39
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2926907090 · 2926907090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 2926907090
risk_code: 10-20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xn
safety_code: 16-26-27-36/37/39
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H302+H312+H332
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
Precautionary statements: P210-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetonitrile, 2,2-diethoxy-: INACTIVE

Applications · 2 items

UsesDiethoxyacetonitrile may be used in the preparation of methyl 5-diethoxymethylimidazole-4-carboxylate, via anionic cycloaddition reaction with methyl isocyanoacetate.

General DescriptionDiethoxyacetonitrile is a 2,2-dialkoxyalkanenitrile derivative. Reaction of hydrocyanic acid with various ortho esters of aliphatic and aromatic acids in the presence of acidic catalyst has been reported to afford diethoxyacetonitrile. Houben-Hoesch reaction of diethoxyacetonitrile with 1,2,4-trimethoxybenzene affords tris(2,4,5-trimethoxyphenyl)methane.