3-hydroxypent-4-enenitrile

1. Names and Identifiers

1.2 Synonyms: (2S)-1-cyano-2-hydroxy-3-butene; (3S)-3-Hydroxy-4-pentenenitrile; (R)-3-hydroxy-4-pentenenitrile; (S)-1-Cyano-2-hydroxy-3-butene; (S)-3-hydroxy-4-pentenenitrile; 1-cyano-2-hydroxy-3-butene; 3-Hydroxy-4-pentenenitrile; 3-hydroxypent-4-enenitrile; 4-Pentenenitrile, 3-hydroxy-; 4-Pentenenitrile, 3-hydroxy-, (3S)-; 4-Pentenenitrile, 3-hydroxy-, (S)-; Crambene; Cyanohydroxy butene; NSC 321802; Nsc321802;

2. Safety and Handling

2.1 Safety: Poison by subcutaneous route. An experimental teratogen. When S-1-Cyano-2-hydroxy-3-butene (CAS NO.6071-81-4) is heated to decomposition, it emits toxic fumes of NO_x.

2.2 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	unreported	170mg/kg (170mg/kg)		Journal of Agricultural and Food Chemistry. Vol. 17, Pg. 483, 1969.
rat	LD50	subcutaneous	200mg/kg (200mg/kg)	BEHAVIORAL: COMA	Food and Cosmetics Toxicology. Vol. 18, Pg. 159, 1980.

3. MSDS

no data available

no data available

4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

6071-81-4Total: 1 Synthesis Route

930-22-3 33 Suppliers

143-33-9

6071-81-4 6 Suppliers

930-22-3 33 Suppliers

62249-80-3 3 Suppliers

6. Precursor and Product

precursor:

930-22-3

7. Computed Properties

Molecular Weight：97.11520g/mol
Molecular Formula：C₅H₇NO
Compound Is Canonicalized：True
Exact Mass：-0.1
XLogP3-AA：97.052763847
Monoisotopic Mass：97.052763847
Complexity：99.9
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：44
Heavy Atom Count：：7
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBShgAIAAAAAAgCQBCBCAAAAAAAgAAAIAAAAAAgAlAAAAQAAQAAAgAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==