Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)-

Modify Date: 2025-09-16 21:28:44

Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)- Structure
Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)- structure
 Common Name Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)-
CAS Number 126-50-1 Molecular Weight 217.26700
Density 1.065g/cm3 Boiling Point 500.7ºC at 760mmHg
Molecular Formula C12H15N3O Melting Point N/A
MSDS N/A Flash Point 256.6ºC

 Names

Name 4-acetyl-4-(2-cyanoethyl)heptanedinitrile
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.065g/cm3
Boiling Point 500.7ºC at 760mmHg
Molecular Formula C12H15N3O
Molecular Weight 217.26700
Flash Point 256.6ºC
Exact Mass 217.12200
PSA 88.44000
LogP 2.47314
Vapour Pressure 3.7E-10mmHg at 25°C
Index of Refraction 1.474
InChIKey JEQZAEPYFGSAIF-UHFFFAOYSA-N
SMILES CC(=O)C(CCC#N)(CCC#N)CCC#N

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MI9050000
CHEMICAL NAME :
1,7-Heptanedinitrile, 4-acetyl-4-(2-cyanoethyl)-
CAS REGISTRY NUMBER :
126-50-1
BEILSTEIN REFERENCE NO. :
1782506
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C12-H15-N3-O
MOLECULAR WEIGHT :
217.30
WISWESSER LINE NOTATION :
NC2XV1&2CN&2CN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NCNSA6 National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. (Washington, DC) Volume(issue)/page/year: 5,29,1953
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689

 Safety Information

HS Code 2926909090

 Synthetic Route

Acrylonitrile structure

Acrylonitrile

CAS#:107-13-1

Acetone structure

Acetone

CAS#:67-64-1

~%

Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)- Structure

Heptanedinitril...

CAS#:126-50-1

Literature: Bayer Angewandte Chemie, 1949 , vol. 61, p. 234 Anm.131 Full Text Show Details Resinous Prod.and Chem.Co. Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod.and Chem.Co. Patent: US2329433 , 1941 ; Full Text Show Details Bruson; Riener Journal of the American Chemical Society, 1942 , vol. 64, p. 2857 Journal of the American Chemical Society, 1943 , vol. 65, p. 21 Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2329433 , 1941 ;
Acrylonitrile structure

Acrylonitrile

CAS#:107-13-1

Acetone structure

Acetone

CAS#:67-64-1

tert-Butanol structure

tert-Butanol

CAS#:75-65-0

~%

Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)- Structure

Heptanedinitril...

CAS#:126-50-1

Literature: Resinous Prod. and Chem. Co. Patent: US2329433 , 1941 ; Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2311183 , 1942 ; Full Text Show Details Resinous Prod. and Chem. Co Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod. and Chem. Co Patent: US2394962 , 1943 ;
Benzyltrimethylammonium hydroxide structure

Benzyltrimethyl...

CAS#:100-85-6

Acrylonitrile structure

Acrylonitrile

CAS#:107-13-1

Acetone structure

Acetone

CAS#:67-64-1

~%

Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)- Structure

Heptanedinitril...

CAS#:126-50-1

Literature: Bayer Angewandte Chemie, 1949 , vol. 61, p. 234 Anm.131 Full Text Show Details Resinous Prod.and Chem.Co. Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod.and Chem.Co. Patent: US2329433 , 1941 ; Full Text Show Details Bruson; Riener Journal of the American Chemical Society, 1942 , vol. 64, p. 2857 Journal of the American Chemical Society, 1943 , vol. 65, p. 21 Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2329433 , 1941 ;
Acrylonitrile structure

Acrylonitrile

CAS#:107-13-1

Acetone structure

Acetone

CAS#:67-64-1

~%

5-Ketohexanenitrile structure

5-Ketohexanenitrile

CAS#:10412-98-3

Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)- Structure

Heptanedinitril...

CAS#:126-50-1

Literature: Du Pont de Nemours and Co. Patent: US2579580 , 1950 ;

 Customs

HS Code 2926909090
Summary HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

 Synonyms

1,1,1-Tris-cyanoethylacetone
USAF B-122
EINECS 204-787-3
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Chemsrc provides CAS#:126-50-1 MSDS, density, melting point, boiling point, structure, etc. Its name is Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)->> amp version: Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)-

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