ChemSpider 2D Image | (3E)-3-Hepten-2-one | C7H12O

(3E)-3-Hepten-2-one

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID4516727
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-Hepten-2-on [German] [ACD/IUPAC Name]
(3E)-3-Hepten-2-one [ACD/IUPAC Name]
(3E)-3-Heptén-2-one [French] [ACD/IUPAC Name]
(3E)-Hept-3-en-2-one
1119-44-4 [RN]
214-278-8 [EINECS]
3-Hepten-2-one, (3E)- [ACD/Index Name]
3-Hepten-2-one, (E)-
5609-09-6 [RN]
Coconut ketone solution
More...

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

3400 [DBID]
TK02T5FJDO [DBID]
AI3-22032 [DBID]
FEMA No. 3400 [DBID]
UNII:TK02T5FJDO [DBID]
UNII-TK02T5FJDO [DBID]
ZINC02039894 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      861 (estimated with error: 57) NIST Spectra mainlib_53386, mainlib_237541, replib_1631
    • Retention Index (Normal Alkane):

      940 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 1119444; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Alves, S.; Jennings, W.G., Volatile composition of certain Amazonian fruits, Food Chem., 4(2), 1979, 149-159.) NIST Spectra nist ri
      905.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 1119444; Active phase: SF-96; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
      942 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 1119444; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 94, 2006, 394-398.) NIST Spectra nist ri
      932.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (6 min) ^ 2.5 0C/min -> 150 0C ^ 90 0C/min -> 250 0C; CAS no: 1119444; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Tandon, K.; Shaw, P.E.; Goodner, K.L., Aromatic profile of aqueous banana essence and banana fruit by gas chromatography-mass spectrometry (GC-MS) and gas chromatography-olfactometry (GC-O), J. Agric. Food Chem., 49, 2001, 4813-4817.) 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: 157.8±9.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 52.2±4.2 °C
Index of Refraction: 1.426
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.49
ACD/KOC (pH 5.5): 132.70
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.49
ACD/KOC (pH 7.4): 132.70
Polar Surface Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 134.8±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3087
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  919.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-005  atm-m3/mole
   Group Method:   3.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -2.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8094
   Biowin2 (Non-Linear Model)     :   0.9430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6082
   Biowin6 (MITI Non-Linear Model):   0.7457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1277
 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):  672 Pa (5.04 mm Hg)
  Log Koa (Koawin est  ): 4.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-009 
       Octanol/air (Koa) model:  5.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-007 
       Mackay model           :  3.57E-007 
       Octanol/air (Koa) model:  4.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3269 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.1669 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.133 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.535625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.59E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.01
      Log Koc:  1.380 

 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 = 0.688 (BCF = 4.879)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.34  hours
    Half-Life from Model Lake :      310.7  hours   (12.94 days)

 Removal In Wastewater Treatment:
    Total removal:               3.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                1.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.598           3.79         1000       
   Water     34.4            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 359 hr




                    

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