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77-51-0

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Basic Information
CAS No.: 77-51-0
Name: isoaminile
Molecular Structure:
Molecular Structure of 77-51-0 (isoaminile)
Formula: C16H24 N2
Molecular Weight: 244.38
Synonyms: Valeronitrile,4-(dimethylamino)-2-isopropyl-2-phenyl- (6CI,7CI,8CI); 3-Cyano-5-dimethylamino-3-phenyl-2-methylhexane;4-Dimethylamino-2-isopropyl-2-phenylvaleronitrile; Aprecon; Dimyril; Isoaminil;Isoaminile; Nullatuss; a-(b-Dimethylaminopropyl)-a-isopropylphenylacetonitrile; a-Isopropyl-a-(2-dimethylaminopropyl)phenylacetonitrile
Density: 0.952g/cm3
Boiling Point: 346.1°Cat760mmHg
Flash Point: 136.2°C
Safety: Poison by intraperitoneal and subcutaneous routes. See also NITRILES. When heated to decomposition it emits very toxic fumes of NOx and CN−.
PSA: 27.03000
LogP: 3.44418
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Chemistry

Product Name: 4-(Dimethylamino)-2-isopropyl-2-phenylvaleronitrile 
CAS Registry Number: 77-51-0
Synonyms: 4-(Dimethylamino)-2-isopropyl-2-phenylvaleronitrile ; Aprecon ; BRN 2849321 ; Benzeneacetonitrile, alpha-(2-(dimethylamino)propyl)-alpha-(1-methylethyl)- ; EINECS 201-033-5 ; Isoaminil ; Isoaminile ; Isoaminilo ; Isoaminilo [INN-Spanish] ; Isoaminilum ; Isoaminilum [INN-Latin] ; Nullatuss ; TAT-1 ; UNII-R4823W2PQL 
Systematic Name: 4-Dimethylamino-2-isopropyl-2-phenylvaleronitrile ; Isoaminile ; Valeronitrile, 4-(dimethylamino)-2-isopropyl-2-phenyl- 
IUPAC Name: 4-(dimethylamino)-2-phenyl-2-propan-2-ylpentanenitrile
Molecular Weight: 244.37516 [g/mol]
Molecular Formula: C16H24N2
XLogP3-AA: 3.6
H-Bond Donor: 0
H-Bond Acceptor: 2
EINECS: 201-033-5
Surface Tension: 34.7 dyne/cm
Density: 0.952 g/cm3
Flash Point: 136.2 °C
Enthalpy of Vaporization: 59.02 kJ/mol
Boiling Point: 346.1 °C at 760 mmHg
Vapour Pressure: 5.89E-05 mmHg at 25°C
Following is the molecular structure of 4-(Dimethylamino)-2-isopropyl-2-phenylvaleronitrile (CAS NO.77-51-0) is:

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 48400ug/kg (48.4mg/kg) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD		 Oyo Yakuri. Pharmacometrics. Vol. 2, Pg. 323, 1968.
mouse LD50 intraperitoneal 77mg/kg (77mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Oyo Yakuri. Pharmacometrics. Vol. 2, Pg. 323, 1968.
mouse LD50 intravenous 55mg/kg (55mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Oyo Yakuri. Pharmacometrics. Vol. 2, Pg. 323, 1968.
mouse LD50 subcutaneous 127mg/kg (127mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: ATAXIA		 Oyo Yakuri. Pharmacometrics. Vol. 2, Pg. 323, 1968.
mouse LDLo oral 378mg/kg (378mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Oyo Yakuri. Pharmacometrics. Vol. 2, Pg. 323, 1968.

Consensus Reports

Cyanide and its compounds are on the Community Right-To-Know List.

Safety Profile

Poison by intraperitoneal and subcutaneous routes. See also NITRILES. When heated to decomposition it emits very toxic fumes of NOx and CN−.

Specification

Descriptors computed from structure, you can know some information about 4-(Dimethylamino)-2-isopropyl-2-phenylvaleronitrile (CAS NO.77-51-0) :
Canonical SMILES: CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1
InChI: InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3
InChIKey: WFLSCFISQHLEED-UHFFFAOYSA-N
Exact Mass: 244.193949
MonoIsotopic Mass: 244.193949
Topological Polar Surface Area: 27
Heavy Atom Count: 18