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Basic information
- CAS
18381-45-8- Standard SMILES
CCOC(CCC#N)OCC- InChIKey
DRZCPHGVEATLFR-UHFFFAOYSA-N- Molecular formula
- C8H15NO2
- Average molar mass
- 157.21 g/mol
- Monoisotopic mass
- 157.11027872
Names & identifiers
- Preferred name
- 4,4-Diethoxybutanenitrile
- IUPAC
- 4,4-diethoxybutanenitrile
- English name
- 3-CYANOPROPIONALDEHYDE DIETHYL ACETAL
- Molecular formula
- C8H15NO2
- Molecular weight
- 157.21
Names & synonyms
4,4-Diethoxybutanenitrile18381-45-8EINECS 242-263-6DTXSID20171483RefChem:507219DTXCID0093974242-263-63-Cyanopropionaldehyde diethyl acetal3-cyano propionaldehyde diethyl acetalButanenitrile, 4,4-diethoxy-MFCD00001965Propionaldehyde, 3-cyano-, diethyl acetal
Show more names
3-Cyanopropionaldehyde diethyl acetal 98%3-CYANOPROPIONALDEHYDE DIETHYL ACETAL, 9 8%
Butanenitrile,4,4-diethoxy-4,4-diethoxybutyronitrile3-cyanopropanal diethylacetal4,4-Diethoxybutanenitrile #SCHEMBL5622113-cyanopropanal diethyl acetalSCHEMBL6581789SCHEMBL7761242
Database identifiers
- CAS
18381-45-8- PubChem CID
- 87616
- DTXSID
DTXSID20171483- EC Number
- 242-263-6
- Nikkaji
- J121.905G
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Boiling point
- 104 · 104-106 °C/10 mmHg (lit.)
- Density
- 0.937 g/mL · 0.937 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.419(lit.)
- Flash point
- 195 °F · 195 °F
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- InChI
- 1S/C8H15NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-6H2,1-2H3
- InChIKey
- DRZCPHGVEATLFR-UHFFFAOYSA-N
- SMILES
- CCOC(CCC#N)OCC
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): 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 41 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 CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Uses3-Cyanopropionaldehyde diethyl acetal was used as starting reagent in the synthesis of methyl 2-(3,3-diethoxypropyl)-5-methoxyoxazole-4-carboxylate and tert-butyl 2-(3,3-diethoxypropyl)-5-tert-butoxyoxazole-4-carboxylate. It was also used in the synthesis of spermidine derivatives.
Uses3-Cyanopropionaldehyde Diethyl Acetal is used in the preparation of indole cPLA2α inhibitors.
Upstream & downstream products
Downstream products
Suppliers37 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏华伟斯特医药科技有限公司0519-88721112 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
骓慕化学（天津）有限公司13116033143 17602663561 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
Related reactions
17 records
Compound notes
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