4-Hydroxybutanenitrile
Basic information
- CAS
628-22-8- Standard SMILES
N#CCCCO- InChIKey
BAQQRABCRRQRSR-UHFFFAOYSA-N- Molecular formula
- C4H7NO
- Average molar mass
- 85.1 g/mol
- Monoisotopic mass
- 85.05276385
Overview
4-hydroxybutylnitrile is a hydroxynitrile that is butanenitrile substituted by a hydroxy group at position 4. It has a role as an Arabidopsis thaliana metabolite. It is a primary alcohol and a hydroxynitrile.
Names & identifiers
- Preferred name
- 4-Hydroxybutanenitrile
- IUPAC
- 4-hydroxybutanenitrile
- English name
- 4-HYDROXY-BUTYRONITRILE
- Molecular formula
- C4H7NO
- Molecular weight
- 85.1
Names & synonyms
4-hydroxybutanenitrile628-22-84-hydroxybutyronitrile4-hydroxybutylnitrileCHEBI:183092DTXSID30277743RefChem:99291DTXCID202289014-HYDROXY-BUTYRONITRILEMFCD000926213-cyano-1-propanolButanenitrile,4-hydroxy-
Show more names
3-cyanopropanolNSC38053-hydroxypropyl cyanide3-cyano-1-n-propanol1-cyano-3-hydroxypropaneButanenitrile, 4-hydroxy-SCHEMBL201580SCHEMBL246676
Database identifiers
- CAS
628-22-8- PubChem CID
- 220705
- DTXSID
DTXSID30277743- ChEBI
CHEBI:183092- EC Number
- 659-527-5
- Nikkaji
- J520G
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 61.2
Physicochemical properties
- Melting point
- 235 · 235-240 °C
- Boiling point
- 130 · 130-132 °C(Press: 28 Torr)
- Density
- 1.1036 g/cm3 · 1.1036 g/cm3
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 14.56 · 14.56±0.10(Predicted)
- Appearance
- Colorless to light yellow Liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses4-Hydroxybutanenitrile can be used in the synthesis of polycyclic pyrazolines.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 4-hydroxybutylnitrile is a hydroxynitrile that is butanenitrile substituted by a hydroxy group at position 4. It has a role as an Arabidopsis thaliana metabolite. It is a hydroxynitrile and a primary alcohol.
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Related reactions
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Compound notes
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