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Basic Information
CAS No.: 6071-81-4
Name: 3-hydroxypent-4-enenitrile
Article Data: 7
Molecular Structure:
Molecular Structure of 6071-81-4 (3-hydroxypent-4-enenitrile)
Formula: C5H7 N O
Molecular Weight: 97.1167
Synonyms: 4-Pentenenitrile,3-hydroxy-, (S)- (8CI); (S)-1-Cyano-2-hydroxy-3-butene; Crambene; NSC 321802
Density: 0.997g/cm3
Boiling Point: 246.989°C at 760 mmHg
Flash Point: 103.176°C
Safety: Poison by subcutaneous route. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx.
PSA: 44.02000
LogP: 0.44698
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Chemistry

IUPAC Name: 3-Hydroxypent-4-enenitrile
Synonyms of S-1-Cyano-2-hydroxy-3-butene (CAS NO.6071-81-4): Butene, (S)-1-cyano-2-hydroxy-3- ; S-3-Hydroxy-4-pentenonitrile ; 4-Pentenenitrile, 3-hydroxy-, (S)-
InChI: InChI=1/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2
CAS NO: 6071-81-4
Molecular Formula: C5H7NO
Molecular Weight : 97.1152
Molecular Structure:
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 3
Polar Surface Area: 33.02Å2
Index of Refraction: 1.453
Molar Refractivity: 26.34 cm3
Molar Volume: 97.4 cm3
Surface Tension: 38.3 dyne/cm
Density: 0.996 g/cm3
Flash Point: 103.2 °C
Enthalpy of Vaporization: 56.25 kJ/mol
Boiling Point: 247 °C at 760 mmHg
Vapour Pressure: 0.00431 mmHg at 25°C

Toxicity Data With Reference

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.

Safety Profile

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 NOx.