ChemSpider 2D Image | Isopropyl cyanide | C4H7N

Isopropyl cyanide

  • Molecular FormulaC4H7N
  • Average mass69.105 Da
  • Monoisotopic mass69.057846 Da
  • ChemSpider ID6311

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methylpropanenitrile [ACD/IUPAC Name]
2-Méthylpropanenitrile [French] [ACD/IUPAC Name]
2-Methylpropannitril [German] [ACD/IUPAC Name]
78-82-0 [RN]
Isobutyronitrile
Isopropyl cyanide [Wiki]
Propanenitrile, 2-methyl- [ACD/Index Name]
UNII-699AWF2WV2
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
[78-82-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

538248_ALDRICH [DBID]
58690_FLUKA [DBID]
699AWF2WV2 [DBID]
AI3-28525 [DBID]
BRN 1340512 [DBID]
C02420 [DBID]
HSDB 5221 [DBID]
I15602_ALDRICH [DBID]
NCGC00091769-01 [DBID]
NSC 60536 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with an almond-like odor. [Note: Forms cyanide in the body.] NIOSH TZ4900000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. May form explosive mixtures with air.Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 102 mg kg-1, SKN-RBT LD50 310 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-23/24/25 Alfa Aesar L14470
      3 Alfa Aesar L14470
      4-9-20-27-36/37-45 Alfa Aesar L14470
      Danger Alfa Aesar L14470
      H225-H301-H311-H330 Alfa Aesar L14470
      Highly Flammable/Toxic SynQuest 3137-1-Y4, 57806
      P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar L14470
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TZ4900000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TZ4900000
    • Symptoms:

      Irritation eyes, skin, nose, throat; headache, dizziness, lassitude (weakness, exhaustion), confusion, convulsions; dyspnea (breathing difficulty); abdominal pain, nausea, vomiting NIOSH TZ4900000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, cardiovascular system NIOSH TZ4900000
    • Incompatibility:

      Oxidizers, reducing agents, strong acids & bases NIOSH TZ4900000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH TZ4900000
    • Exposure Limits:

      NIOSH REL : TWA 8 ppm (22 mg/m 3 ) OSHA PEL : none NIOSH TZ4900000
    • Chemical Class:

      An aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. ChEBI CHEBI:28638
  • Gas Chromatography
    • Retention Index (Kovats):

      600 (estimated with error: 83) NIST Spectra mainlib_227719, replib_234, replib_154696
      594.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 78820; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      638 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 78820; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan's atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri
      643 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 78820; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan's atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri
      590 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 78820; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
      592 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 100 C; CAS no: 78820; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      600 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 32 C; CAS no: 78820; Active phase: OV-101; Data type: Normal alkane RI; Authors: Blazso, M.; Ujszaszi, K.; Jakab, E., Isomeric structure of styrene-acrylonitrile and styrene-methylacrylate copolymer pyrolysis products, Chromatographia, 13(3), 1980, 151-156.) NIST Spectra nist ri
      623 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 78820; Active phase: SPB-5; Phase thickness: 1.00 um; Data type: Normal alkane RI; Authors: Sivadier, G.; Ratel, J.; Engel, E., Latency and persistence of diet volatile biomarkers in lamb fats, J. Agric. Food Chem., 57(2), 2009, 645-652., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 5 min; CAS no: 78820; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Vasta, V.; Ratel, J.; Engel, E., Mass Spectrometry Analysis of Volatile Compounds in Raw Meat for the Authentication of the Feeding Background of Farm Animals, J. Agric. Food Chem., 55, 2007, 4630-4639.) NIST Spectra nist ri
      637.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 78820; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      631.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 78820; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      1010 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 78820; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848.) NIST Spectra nist ri
    • Retention Index (Linear):

      626 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 78820; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri
      1009 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(8min) => 4C/min =>60C =>6C/min => 160C => 20C/min =>200C(1min); CAS no: 78820; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Radovic, B.S.; Careri, M.; Mangia, A.; Musci, M.; Gerboles, M.; Anklam, E., Analytical, nutritional, and clinical methods section. Contribution of dynamic headspace GC-MS analysis of aroma compounds to authenticity testing of honey, Food Chem., 72, 2001, 511-520.) NIST Spectra nist ri
      993 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 78820; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 44, 1996, 3601-3605.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 103.5±8.0 °C at 760 mmHg
Vapour Pressure: 32.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±0.0 kJ/mol
Flash Point: 3.9±0.0 °C
Index of Refraction: 1.380
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 50.13
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 50.13
Polar Surface Area: 24 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 88.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.76
    Log Kow (Exper. database match) =  0.46
       Exper. Ref:  Tanii,H & Hashimoto,K (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -71.5 deg C
    BP  (exp database):  103.9 deg C
    VP  (exp database):  3.27E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.983e+004
       log Kow used: 0.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52970 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.663E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (exp database)
  Log Kaw used:  -2.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.118
      Log Koa (experimental database):  2.870

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0216
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9641  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5284
   Biowin6 (MITI Non-Linear Model):   0.6690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.36E+003 Pa (32.7 mm Hg)
  Log Koa (Exp database): 2.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-010 
       Octanol/air (Koa) model:  1.82E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-008 
       Mackay model           :  5.5E-008 
       Octanol/air (Koa) model:  1.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7032 E-12 cm3/molecule-sec
      Half-Life =    15.211 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.83
      Log Koc:  1.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (expkow database)

 Volatilization from Water:
    Henry LC:  5.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.895  hours
    Half-Life from Model Lake :      177.7  hours   (7.402 days)

 Removal In Wastewater Treatment:
    Total removal:               4.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.2            365          1000       
   Water     43.5            360          1000       
   Soil      43.1            720          1000       
   Sediment  0.0818          3.24e+003    0          
     Persistence Time: 306 hr




                    

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