CAS 57597-62-3 3,3-Dimethoxypropiononitrile (HCID 93731)

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Basic information

CAS: 57597-62-3
Standard SMILES: COC(CC#N)OC
InChIKey: JYHSJQNYYLGMEI-UHFFFAOYSA-N
Molecular formula: C5H9NO2
Average molar mass: 115.13 g/mol
Monoisotopic mass: 115.06332853

Names & identifiers

Preferred name: 3,3-Dimethoxypropiononitrile
IUPAC: 3,3-dimethoxypropanenitrile
English name: 3,3-Dimethoxypropanenitrile
Molecular formula: C5H9NO2
Molecular weight: 115.13

Names & synonyms

3,3-DimethoxypropionitrilePropanenitrile, 3,3-dimethoxy-3,3-DimethoxypropiononitrileEINECS 260-842-1DTXSID20206224RefChem:485410DTXCID20128715260-842-13,3-Dimethoxypropanenitrile57597-62-3MFCD000447973,3-Dimethoxy-propanenitrile

Show more names

DMPNDimethoxypropanenitrile1-CYANO-2,2-DIMETHOXYETHANED**3,3-DIMETHOXYPROPIONITRILE3,3-Dimethoxypropionitrile>3 3-DIMETHOXYPROPIONITRILE 96%

3,3-dimethoxy-propionitrile3,3-dimethoxy propionitrileCyanoacetaldehyde Dimethyl AcetalM3V5GU3YNNSCHEMBL2561963,3-Dimethoxypropanenitrile #SBB068429AKOS007930748

Database identifiers

CAS: 57597-62-3
PubChem CID: 93731
DTXSID: DTXSID20206224
UNII: M3V5GU3YNN
EC Number: 260-842-1
Nikkaji: J134.972D

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 89.8

Physicochemical properties

Boiling point: 92.5 °C30 · 92.5 °C30 mm Hg(lit.)
Density: 1.026 g/mL · 1.026 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.414(lit.)
Flash point: 182 °F · 182 °F
storage temp.: 2 · 2-8°C
CAS DataBase Reference: 57597 · 57597-62-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H227
Precautionary statements: 280 · P280-P305+P351+P338-P210-P261-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/38
Safety Statements: 23 · 23-26-28-37/39-36/37
RIDADR: 1993 · NA1993

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (42%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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

Aggregated GHS information provided per 69 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Propanenitrile, 3,3-dimethoxy-

Propanenitrile, 3,3-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
ridadr: NA1993
hs_code: 29269095
risk_code: 20/21/22-36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 23-26-28-37/39-36/37
hazard_class: CBL
Hazard statements: H302+H312+H332-H315-H319-H227
Excepted Quantities: Non-Hazardous
Precautionary statements: P280-P305+P351+P338-P210-P261-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501