551627
3-Hydroxybutyronitrile
97%
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About This Item
Linear Formula:
CH3C(OH)CH2CN
CAS Number:
Molecular Weight:
85.10
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
EC Number:
224-457-2
MDL number:
InChI key
BYJAJQGCMSBKPB-UHFFFAOYSA-N
InChI
1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3
SMILES string
CC(O)CC#N
assay
97%
refractive index
n20/D 1.429 (lit.)
bp
214 °C (lit.)
density
0.976 g/mL at 25 °C (lit.)
General description
3-Hydroxybutyronitrile is a β-hydroxynitrile derivative. It undergoes thermolysis in the gas-phase through the formation of a six-membered cyclic transition state.
signalword
Warning
hcodes
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
10 - Combustible liquids
wgk
WGK 3
flash_point_f
230.0 °F - closed cup
flash_point_c
110 °C - closed cup
ppe
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
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Tatenda M Mareya et al.
ChemistryOpen, 9(4), 512-520 (2020-04-30)
A comprehensive series of optimization studies including pH, solvent and temperature were completed on the nitrile hydrolyzing Rhodococcus erythropolis bacterium SET1 with the substrate 3-hydroxybutyronitrile. These identified temperature of 25 °C and pH of 7 as the best conditions to retain
Theoretical study of the thermolysis reaction of β-hydroxynitriles in the gas phase.
Chamorro E, et al.
International Journal of Quantum Chemistry, 91(5), 618-625 (2003)
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