4,4-Dimethoxybutyronitrile

HCID 84558
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Basic information

CAS
14618-78-1
Standard SMILES
COC(CCC#N)OC
InChIKey
XJHNCGVHPLDMRK-UHFFFAOYSA-N
Molecular formula
C6H11NO2
Average molar mass
129.16 g/mol
Monoisotopic mass
129.07897859

Names & identifiers

Preferred name
4,4-Dimethoxybutyronitrile
IUPAC
4,4-dimethoxybutanenitrile
English name
3-Cyanopropionaldehyde dimethyl acetal
Molecular formula
C6H11NO2
Molecular weight
129.16

Names & synonyms

14618-78-14,4-Dimethoxybutanenitrile4,4-DimethoxybutyronitrileButanenitrile, 4,4-dimethoxy-Cyanopropionaldehyde dimethyl acetalEINECS 238-658-8J3WU6C9R93DTXSID3065796BUTYRONITRILE, 4,4-DIMETHOXY-RefChem:507357DTXCID7034759238-658-8
Show more names
Dimethoxybutyronitrile4,4-dimethoxy-butanenitril4,4-dimethoxy-Butanenitrile1,1-Dimethoxy-3-cyanopropaneButanenitril,4,-dimethyloxy-4,4-DIMETHOXYBUTYRONITRILE 98%
3-Cyanopropionaldehyde dimethyl acetalMFCD000198833-Cyano propionaldehyde dimethyl acetal3-CYANOPROPIONALDEHYDEDIMETHYLACETAL4,4-Dimethoxybutanenitrile #.beta.-Cyanopropionaldehyde dimethylacetal4,4'-DimethoxybutyronitrileAMY751

Database identifiers

CAS
14618-78-1
PubChem CID
84558
DTXSID
DTXSID3065796
UNII
J3WU6C9R93
EC Number
238-658-8
Nikkaji
J57.752I

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
42.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
9

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point
-119.1 °C · -119.1°C
Boiling point
90 · 90-91 °C14 mm Hg(lit.)
Density
0.992 g/mL · 0.992 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.419(lit.)
Flash point
193 °F · 193 °F
storage temp.
2 · Storage temp. 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

Safety data

wgk
3
tsca
TSCA listed
ridadr
3276
hs_code
29269090
risk_code
20/21/22
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanenitrile, 4,4-dimethoxy-: ACTIVE

Applications

Uses4,4-Dimethoxybutanenitrile is a reagent in the stereoselective preparation of aziridines.

Upstream & downstream products

Suppliers85 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

11 records
New reaction record

Compound notes

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