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4176-16-3

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Basic Information
CAS No.: 4176-16-3
Name: VALENERAL
Article Data: 4
Molecular Structure:
Molecular Structure of 4176-16-3 (VALENERAL)
Formula: C15H22 O
Molecular Weight: 218.339
Synonyms: 2-Propenal,3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, [4S-[4a(E),7b,7aa]]-; Indene-4-acrolein, 2,4,5,6,7,7a-hexahydro-a,3,7-trimethyl- (7CI,8CI); Valerenal
Density: 0.97g/cm3
Boiling Point: 326°C at 760 mmHg
Flash Point: 157.9°C
Hazard Symbols: A poison.
Safety: A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 17.07000
LogP: 3.90420
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Chemistry

IUPAC Name: (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
Synonyms: Valeneral ; (E)-3-[(4S)-2,4,5,6,7,7aα-Hexahydro-3,7β-dimethyl-1H-indene-4-yl]-2-methylpropenal
Product Categories: Indenes, Valerian
Molecular Formula of Valerenal (CAS NO. 4176-16-3 ) : C15H22O
Structure Descriptors :
  Smiles: C(\C(=C\[C@H]1C2=C(CC[C@@H]2[C@@H](CC1)C)C)C)=O
Molecular Structure of Valerenal (CAS NO. 4176-16-3 ) :

Molecular Weight: 218.33 g/mol
Index of Refraction: 1.509
Density: 0.97 g/cm3
Flash Point: 157.9 °C
Surface Tension: 33.5 dyne/cm
Boiling Point: 326 °C at 760 mmHg
Enthalpy of Vaporization: 56.81 kJ/mol
Vapour Pressure: 0.000222 mmHg at 25°C

Toxicity Data With Reference

1.    

ipr-mus TDLo:50 mg/kg

     TCPHP*    Toxicology and Clinical Pharmacology of Herbal Products Melanie Johns Cupp ed.,Humana press,2000,56.

Safety Profile

A poison by intraperitoneal route. When heated to decomposition, Valerenal (CAS NO. 4176-16-3 ) emits acrid smoke and irritating vapors.