4-Acetyl-4-methylheptanedinitrile

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Names

[ CAS No. ]:
1681-17-0

[ Name ]:
4-Acetyl-4-methylheptanedinitrile

[Synonym ]:
4-Acetyl-4-methylheptanedinitrile
4-Methyl-4-acetyl-pimelinsaeure-dinitril
Heptanedinitrile, 4-acetyl-4-methyl-
4-acetyl-4-methyl-heptanedinitrile
2,2-Bis(β-cyanoethyl)-3-butanone
γ-Acetyl-γ-methylpimelonitrile
2CN
HEPTANEDINITRILE,4-ACETYL-4-METHYL
MFCD00052863
3-Acetyl-3-methyl-pentan-1,5-dicarbonitril
4-Acetyl-4-methylpimelonitrile
4-Acetyl-4-methyl-heptandinitril

Chemical & Physical Properties

[ Density]:
1.0±0.1 g/cm3

[ Boiling Point ]:
381.3±37.0 °C at 760 mmHg

[ Melting Point ]:
66-67°C

[ Molecular Formula ]:
C10H14N2O

[ Molecular Weight ]:
178.231

[ Flash Point ]:
184.4±26.5 °C

[ Exact Mass ]:
178.110611

[ PSA ]:
64.65000

[ LogP ]:
-0.27

[ Vapour Pressure ]:
0.0±0.9 mmHg at 25°C

[ Index of Refraction ]:
1.455

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MI9100000
CHEMICAL NAME :
Heptanedinitrile, 4-acetyl-4-methyl-
CAS REGISTRY NUMBER :
1681-17-0
BEILSTEIN REFERENCE NO. :
1769600
LAST UPDATED :
199712
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C10-H14-N2-O
MOLECULAR WEIGHT :
178.26
WISWESSER LINE NOTATION :
NC2X1&V1&2CN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Parenteral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
312 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 7,689,1955

Safety Information

[ Risk Phrases ]:
R20/21/22

[ Safety Phrases ]:
S22-S36/37

[ RIDADR ]:
3276

[ Packaging Group ]:
III

[ Hazard Class ]:
6.1

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Acrylonitrile
  • 2-Butanone
  • 3-chloropropiononitrile
  • 4-Penten-2-one, 4-methyl-
  • hydracrylonitrile

DownStream

  • 4-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
  • diethyl 4-acetyl-4-methyl-heptanedioate
  • 4-ACETYL-4-METHYLHEPTANEDIOIC ACID
  • 4-acetyl-4-methylcyclohexan-1-one
  • 1,4-dimethylbicyclo[2.2.2]octane

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%

Related Compounds

  • 4-Acetyl-4--1-(2-phenylethyl)-piperidin-oxalat
  • 4-Acetyl-4,5-dihydro-1,3-diphenyl-1H-1,2,4-triazol-5-one
  • 4-Acetyl-4-(N-butyrylanilino)-1-(2-phenylethyl)-piperidin-oxalat
  • 4-acetyl-4-hexylcyclohexan-1-one
  • 4-acetyl-4-propylheptanedinitrile
  • 4-acetyl-4-propylheptanedioic acid
  • N-({[(4-fluorobenzyl)oxy]imino}methyl)-2-(4-fluorophenoxy)-4-methoxynicotinamide
  • 2-(4-fluorophenoxy)-4-methoxy-N-[({2-[3-(trifluoromethyl)phenoxy]ethoxy}imino)methyl]nicotinamide
  • ethyl 2-{[2-(1H-indol-3-ylmethylene)hydrazino]carbonyl}-3-{[3-(trifluoromethyl)anilino]carbonyl}cyclopropanecarboxylate
  • 3-bromo-2-hydroxy-5-methoxybenzenecarbaldehyde N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazone
  • N'-[(1E)-(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]furan-2-carbohydrazide
  • N'-[(1E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2,4-dichlorobenzohydrazide
  • 5-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-3,5-dihydro-4H-imidazol-4-one
  • N-(hexanoyloxy)-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yliden)amine
  • 1-{[(anilinocarbonyl)oxy]imino}-2,3,4,9-tetrahydro-1H-carbazole
  • 1-[({[3-(trifluoromethyl)anilino]carbonyl}oxy)imino]-2,3,4,9-tetrahydro-1H-carbazole
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