ChemSpider 2D Image | 2-Heptylfuran | C11H18O

2-Heptylfuran

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID18466

More details:

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

223-236-8 [EINECS]
2-Heptylfuran [ACD/IUPAC Name]
2-Heptylfuran [German] [ACD/IUPAC Name]
2-Heptylfurane [French] [ACD/IUPAC Name]
2-n-Heptylfuran
3777-71-7 [RN]
Furan, 2-heptyl- [ACD/Index Name]
T5OJ B7 [WLN]
[3777-71-7] [RN]
2-heptyl furan
More...

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

7W55A39QXM [DBID]
CCRIS 6901 [DBID]
FEMA No. 3401 [DBID]
UNII:7W55A39QXM [DBID]
UNII-7W55A39QXM [DBID]
W340103_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colourless to yellowish liquid; Nutty, coffee-like aroma Food and Agriculture Organization of the United Nations 2-Heptylfuran

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10604

    • Chemical Class:

      A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a heptyl group. It is an effective inhibitor of chemical induced carcinogenesis. ChEBI CHEBI:167091
  • Gas Chromatography

    • Retention Index (Kovats):

      1239 (estimated with error: 68) NIST Spectra mainlib_118078, replib_249558, replib_341076
      1181 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 3777717; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1182 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 3777717; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 170 C; Start time: 3 min; CAS no: 3777717; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Greenberg, M.J., Characterization of meat and bone meal flavor volatiles, J. Agric. Food Chem., 29, 1981, 1276-1280.) NIST Spectra nist ri
      1429 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 3777717; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1184 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3777717; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1186 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 40 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; CAS no: 3777717; Active phase: SP 2100; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Labropoulos, A.E.; Palmer, J.K.; Tao, P., Flavor evaluation and characterization of yogurt as affected by ultra-high temperature and vat processes, J. Dairy Sci., 65, 1982, 191-196.) NIST Spectra nist ri
      1177 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 3777717; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      1193 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; CAS no: 3777717; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      1205 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (10 min) ^ 5 0C/min -> 200 0C ^ 15 0C/min -> 250 0C (10 min); CAS no: 3777717; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Ventanas, S.; Estevez, M.; Andres, A.I.; Ruiz, J., Analysis of volatile compounds of Iberian dry-cured loins with different intramuscular fat contents using SPME-DED, Meat Sci., 79, 2008, 172-180.) NIST Spectra nist ri
      1448 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min >220C (10min) =>1C/min =>240C; CAS no: 3777717; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, G.; Ozek, T.; Duran, A.; Duman, H., Composition of the essential oils of Rhabdosciadium oligocarpum (Post ex Boiss.) Hedge et Lamond and Rhabdosciadium microcalycinum Hand.-Mazz., Flavour Fragr. J., 21, 2006, 650-655.) NIST Spectra nist ri
      1429 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3777717; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1454 (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: 60 C; End T: 220 C; Start time: 4 min; CAS no: 3777717; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds identified in headspace samples of peanut oil heated under temperatures ranging from 50 to 200 C, J. Agric. Food Chem., 41(9), 1993, 1467-1470.) NIST Spectra nist ri
      1416 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.50 mm; Column length: 31 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; CAS no: 3777717; Active phase: Carbowax 20M; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Labropoulos, A.E.; Palmer, J.K.; Tao, P., Flavor evaluation and characterization of yogurt as affected by ultra-high temperature and vat processes, J. Dairy Sci., 65, 1982, 191-196.) NIST Spectra nist ri
      1424.1 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 3777717; Active phase: Carbowax 20M; 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

    • Retention Index (Linear):

      1182 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 5 C; End T: 250 C; End time: 30 min; Start time: 5 min; CAS no: 3777717; Active phase: BP-1; Carrier gas: He; Data type: Linear RI; Authors: Sinyinda, S.; Gramshaw, J.W., Volatiles of avocado fruit, Food Chem., 62(4), 1998, 483-487.) NIST Spectra nist ri
      1188 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 3777717; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Misharina, T.A.; Aerove, A.F.; Golovnya, R.E.; Kalugina, V.I.; Rogovskaya, L.V.; Vysotskaya, L.E.; Shevtsov, V.K., Identification of volatile components of an aromatizer with a chicken odor by chromatography-mass spectrometry and chromatography-fourier transform infrared spectroscopy, J. Anal. Chem. USSR (Engl. Transl.), 46(8), 1991, 1187-1193, In original 1635-1641.) NIST Spectra nist ri
      1195 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 3777717; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 3777717; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 905, 2000, 233-240.) NIST Spectra nist ri
      1196 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C(2min) => 4C/min => 280C; CAS no: 3777717; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., Effect of the polyunsaturated fatty acid composition of beef muscle on the profile of aroma volatiles, J. Agric. Food Chem., 47, 1999, 1619-1625.) NIST Spectra nist ri
      1417 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 33C(1.5min) =>1.5C/min=>60C(4min) =>2C/min =>100C =>8C/min =>220C(15min); CAS no: 3777717; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Kaack, K.; Christensen, L.P.; Hughes, M.; Eder, R., The relationship between sensory quality and volatile compounds in raw juice processed from elderberries ( Sambucus nigra L.), Eur. Food Res. Technol., 221, 2005, 244-254., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 3777717; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 5 min; CAS no: 3777717; Active phase: CP-WAX 57CB; Data type: Linear RI; Authors: Salter L.J.; Mottram D.S.; Whitfield, Volatile compounds produces in Maillard reactions involving glycine, ribose and phospholid, J. Sci. Food Agric., 46, 1988, 227-242.) NIST Spectra nist ri
      1416 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 3777717; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 213.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 75.0±0.0 °C
Index of Refraction: 1.459
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2578.37
ACD/KOC (pH 5.5): 9625.79
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2578.37
ACD/KOC (pH 7.4): 9625.79
Polar Surface Area: 13 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 187.6±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.559
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.822E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  0.123  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0552  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8084  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4340
   Biowin6 (MITI Non-Linear Model):   0.5321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 4.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  1.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  1.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7535 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5992
      Log Koc:  3.778 

 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 = 3.040 (BCF = 1095)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0325 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.339  hours
    Half-Life from Model Lake :      122.7  hours   (5.114 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.42  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    49.09  percent
    Total to Air:               46.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.433           2.36         1000       
   Water     15              360          1000       
   Soil      71.8            720          1000       
   Sediment  12.7            3.24e+003    0          
     Persistence Time: 404 hr

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