ChemSpider 2D Image | 1-Hepten-3-one | C7H12O

1-Hepten-3-one

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID453952

More details:

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

1-Hepten-3-on [German] [ACD/IUPAC Name]
1-Hepten-3-one [ACD/Index Name] [ACD/IUPAC Name]
1-Heptén-3-one [French] [ACD/IUPAC Name]
1-heptene-3-one
2918-13-0 [RN]
hept-1-en-3-one
(E)-hept-2-enal
18829-55-5 [RN]
butylacrolein
MFCD00053130
More...

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

  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      843 (estimated with error: 57) NIST Spectra mainlib_250325, replib_365911

    • Retention Index (Normal Alkane):

      856 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 17 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 2918130; Active phase: Methyl Silicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H.; Acree, T.E., Identification of ordor-active compounds resulting from thermal oxidation of polyethylene, J. Agric. Food Chem., 40(10), 1992, 1881-1885.) NIST Spectra nist ri
      876 (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: 6 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 5 min; CAS no: 2918130; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Watcharananun, W.; Cadwallader, K.R.; Huangrak, K.; Kim, H.; Lorjaroenphon, Y., Identification of predominant odorants in Thai desserts flavored by smoking with "Tian Op", a traditional Thai scented candle, J. Agric. Food Chem., 57(3), 2009, 996-1005.) NIST Spectra nist ri
      862 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 275 C; CAS no: 2918130; Active phase: DB-5; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Rouseff, R.; Jella, P.; Bazemore, R.; Yang, J.-J., Aroma active internal standards for gas chromatography-olfactometry of grapefruit juices, Am. Chem. Soc. Symp. Ser., 782, 2001, 73-87.) NIST Spectra nist ri
      1196 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 5 min; CAS no: 2918130; Active phase: Stabilwax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Watcharananun, W.; Cadwallader, K.R.; Huangrak, K.; Kim, H.; Lorjaroenphon, Y., Identification of predominant odorants in Thai desserts flavored by smoking with "Tian Op", a traditional Thai scented candle, J. Agric. Food Chem., 57(3), 2009, 996-1005.) NIST Spectra nist ri

    • Retention Index (Linear):

      888 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C =>6C/min =>180C 20C/min => 240C(10min); CAS no: 2918130; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zimmermann, M.; Schieberle, P., Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin, Eur. Food Res. Technol., 211, 2000, 175-180.) NIST Spectra nist ri
      886 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 2918130; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Buettner, A.; Schieberle, P., Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden), J. Agric. Food Chem., 47, 1999, 5189-5193.) NIST Spectra nist ri
      1200 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C =>6C/min =>180C 20C/min => 240C(10min); CAS no: 2918130; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zimmermann, M.; Schieberle, P., Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin, Eur. Food Res. Technol., 211, 2000, 175-180.) NIST Spectra nist ri
      1190 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 2918130; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Buettner, A.; Schieberle, P., Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden), J. Agric. Food Chem., 47, 1999, 5189-5193.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 154.2±9.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 44.1±11.9 °C
Index of Refraction: 1.416
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.00
ACD/KOC (pH 5.5): 218.28
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.00
ACD/KOC (pH 7.4): 218.28
Polar Surface Area: 17 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 136.3±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2645
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.17 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 :   6.11E-005  atm-m3/mole
   Group Method:   3.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.453E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -2.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.482
      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)    :   0.6634
   Biowin6 (MITI Non-Linear Model):   0.8197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0957
 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):  981 Pa (7.36 mm Hg)
  Log Koa (Koawin est  ): 4.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-009 
       Octanol/air (Koa) model:  7.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-007 
       Mackay model           :  2.45E-007 
       Octanol/air (Koa) model:  5.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3281 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.232 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.16
      Log Koc:  1.401 

 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 = 0.749 (BCF = 5.608)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.06  hours
    Half-Life from Model Lake :      274.9  hours   (11.46 days)

 Removal In Wastewater Treatment:
    Total removal:               4.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                2.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             8.03         1000       
   Water     33              360          1000       
   Soil      65.6            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 363 hr

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