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2021-19-4

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Basic Information
CAS No.: 2021-19-4
Name: 2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
Article Data: 3
Molecular Structure:
Molecular Structure of 2021-19-4 (2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione)
Formula: C12H17NO2
Molecular Weight: 207.30
Synonyms: N-Butyl-1,2,3,6-tetrahydronaphthalimide;WLN: T56 BVNV GUTJ C4;4-Cyclohexene-1,2-dicarboximide,N-butyl;4-Cyclohexene-1,N-butyl;2-butyl-3a,4,7,7a-tetrahydro-isoindole-1,3-dione;1H-Isoindole-1,3(2H)-dione,N-butyl-3a,4,7,7a-tetrahydro;2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione;
Density: 1.098g/cm3
Boiling Point: 341.5°Cat760mmHg
Flash Point: 148.8°C
Safety: A poison by ingestion and skin contact. When heated to decomposition it emits toxic vapors of NOx.
PSA: 37.38000
LogP: 1.67560
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Chemistry

IUPAC Name: 2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione 
Empirical Formula: C12H17NO2
Molecular Weight: 207.2689g/mol 
Index of Refraction: 1.515
Molar Refractivity: 56.96 cm3
Molar Volume: 188.6 cm3
Polarizability: 22.58×10-24cm3
Surface Tension: 39.1 dyne/cm
Density: 1.098 g/cm3
Flash Point: 148.8 °C
Enthalpy of Vaporization: 58.52 kJ/mol
Boiling Point: 341.5 °C at 760 mmHg
Vapour Pressure: 8.01E-05 mmHg at 25°C
Canonical SMILES: CCCCN1C(=O)C2CC=CCC2C1=O
InChI: InChI=1S/C12H17NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKey: HZZBHUQGZJXCEV-UHFFFAOYSA-N
Structure of N-Butyl-1,2,3,6-tetrahydronaphthalimide (CAS NO.2021-19-4):

Toxicity Data With Reference

1.    

orl-rat LD50:2500 µL/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 93 (1948),26.
2.    

orl-mus LD50:3300 µL/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 93 (1948),26.
3.    

skn-mus LD50:>10 mL/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 93 (1948),26.

Safety Profile

A poison by ingestion and skin contact. When heated to decomposition it emits toxic vapors of NOx.

Specification

  N-Butyl-1,2,3,6-tetrahydronaphthalimide , its cas register number is 2021-19-4. It also can be called AI3-04145 ; NSC 16066 ; NSC 69968 ; 1H-Isoindole-1,3(2H)-dione, 2-butyl-3a,4,7,7a-tetrahydro- (9CI) ; 4-Cyclohexene-1,2-dicarboximide, N-butyl- . It is toxic by ingestion and skin contact. When heated to decomposition it emits toxic vapors of NOx. The storage environment  of N-Butyl-1,2,3,6-tetrahydronaphthalimide (CAS NO.2021-19-4) should be ventilate, low-temperature and dry.