ChemSpider 2D Image | Hex-2-en-1-ol | C6H12O

Hex-2-en-1-ol

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID12988

More details:






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

218-972-1 [EINECS]
2-Hexen-1-ol [German] [ACD/IUPAC Name]
2-Hexén-1-ol [French] [ACD/IUPAC Name]
2-Hexen-1-ol, trans-
Hex-2-en-1-ol
2305-21-7 [RN]
2-Hexenol
928-95-0 [RN]
hex-2-enol
LEAF ALCOHOL
More...

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

NSC142553 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Almost colourless liquid; Strong, fruity-green aroma Food and Agriculture Organization of the United Nations Hex-2-enol
  • Gas Chromatography
    • Retention Index (Kovats):

      848 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>2C/min =>100C=>4C/min =>220C (7min); CAS no: 2305217; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Borse, B.B.; Jagan Mohan Rao, L.; Nagalakshmi, S.; Krishnamurthy, N., Fingerprint of black teas from India: identification of the regio-specific characteristics, Food Chem., 79, 2002, 419-424.) NIST Spectra nist ri
      852 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 200 C; Start time: 2 min; CAS no: 2305217; Active phase: BP-1; Carrier gas: He; Data type: Kovats RI; Authors: Bartley, J.P.; Schwede, A.M., Production of volatile componds in ripening kiwi fruit (Actinidia chinensis), J. Agric. Food Chem., 37(4), 1989, 1023-1025.) NIST Spectra nist ri
      854 (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: 3 K/min; Start T: 50 C; End T: 280 C; End time: 25 min; Start time: 5 min; CAS no: 2305217; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mahmood, U.; Kaul, V.K.; Acharya, R., Volatile constituents of Capillipedium parviflorum, Phytochemistry, 65, 2004, 2163-2166.) NIST Spectra nist ri
      1368 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 190 C; End time: 5 min; CAS no: 2305217; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mahmood, U.; Kaul, V.K.; Acharya, R., Volatile constituents of Capillipedium parviflorum, Phytochemistry, 65, 2004, 2163-2166., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 2305217; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic--mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 2305217; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      862 (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: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 2305217; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 18, 1995, 101-104.) NIST Spectra nist ri
      871.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.02 in; Column length: 500 ft; Column type: Capillary; Heat rate: 1.4 K/min; Start T: 32 C; End T: 172 C; CAS no: 2305217; Active phase: SF-96; Carrier gas: He; Data type: Normal alkane RI; Authors: Stevens, K.L.; Flath, R.A.; Lee, A.; Stern, D.J., Volatiles from grapes. Comparison of grenache juice and grenache Rose wine, J. Agric. Food Chem., 17(5), 1969, 1102-1106.) NIST Spectra nist ri
      872 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 2305217; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Ceva-Antunes, P.M.N.; Bizzo, H.R.; Silva, A.S.; Carvalho, C.P.S.; Antunes, O.A.C., Analysis of volatile composition of siriguela (Spondias purpurea L.) by solid phase microextraction (SPME), LWT, 39, 2006, 437-443., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 250 C; End time: 45 min; Start time: 15 min; CAS no: 2305217; Active phase: HP-5; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Boylston, T.D.; Viniyard, B.T., Isolation of volatile flavor compounds from peanut butter using purge-and-trap technique, in Instrumental Methods in Food and Beverage Analysis, D. Wetzel and G. Charalambous, ed(s), 1998, 225-243.) NIST Spectra nist ri
      867 (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: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 2305217; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jimenez, A.; Aguilera, M.P.; Beltran, G.; Uceda, M., Application of solid-phase microextraction to virgin olive oil quality control, J. Chromatogr. A, 1121, 2006, 140-144.) NIST Spectra nist ri
      868 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 2305217; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kobaisy, M.; Tellez, M.R.; Dayan, F.E.; Duke, S.O., Phytotoxicity and volatile constituents from leaves of Callicarpa japonica Thunb., Phytochemistry, 61, 2002, 37-40., 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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 2305217; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Dayan, F.E.; Schrader, K.K.; Wedge, D.E.; Duke, S.O., Composition and some biological activities of the essential oils of Callicarpa Americana (L.), J. Agric. Food Chem., 48, 2000, 3008-3012.) NIST Spectra nist ri
      1364 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; Start time: 30 min; CAS no: 2305217; Active phase: Supelcowax; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Smadja, J., Essential oil composition of four Psiadia species from Reunion Island: A chemotaxonomic study, Biochem. Syst. Ecol., 33, 2005, 705-714.) NIST Spectra nist ri
      1400 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) =>1C/min =>200C=>20C/min =>210C; CAS no: 2305217; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garcia, D.D.L.C.; Reichenbacher, M.; Danzer, K.; Hurlbeck, C.; Bartzsch, C.; Feller, K.-H., Investigations on wine bouquet components by solid-phase microextraction-capillary gas chromatography (SPME-CGC) using different fibers, J. Hi. Res. Chromatogr., 20, 1997, 665-668.) NIST Spectra nist ri
      1367 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; End time: 10 min; Start time: 4 min; CAS no: 2305217; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morales, A.L.; Albarracin, D.; Rodriguez, J.; Duque, C.; Riano, L.E.; Espitia, J., Volatile constituents from Andes berry (Rubus glaucus Benth), J. Hi. Res. Chromatogr., 19, 1996, 585-587.) NIST Spectra nist ri
      1382 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 2305217; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 18, 1995, 101-104.) NIST Spectra nist ri
    • Retention Index (Linear):

      849.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 175 C; Start time: 2 min; CAS no: 2305217; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 38(9), 1999, 2163-2187.) NIST Spectra nist ri
      847 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; CAS no: 2305217; Active phase: SPB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chen, S.-H.; Huang, T.-C.; Ho, C.-T.; Tsai, P.-J., Extraction, analysis, and study on the volatiles in roselle tea, J. Agric. Food Chem., 46(3), 1998, 1101-1105.) NIST Spectra nist ri
      862 (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: 10 K/min; Start T: 50 C; End T: 260 C; Start time: 3 min; CAS no: 2305217; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, Y.P.; Wang X.Y.; Wang, Z.C.; Lu Y.; Fu, C.X.; Chen, S.Y., Essential oil of Actinidia macrosperma, a catnip response kiwi endemic to China, Journal of Zhejiang University SCIENCE B, 7(9), 2006, 708-712.) NIST Spectra nist ri
      1394 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; CAS no: 2305217; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gancel, A.-L.; Ollitrault, P.; Froelicher, Y.; Tomi, F.; Jacquemond, C.; Luro, F.; Brillouet, J.-M., Leaf volatile compounds of six citrus somatic allotetraploid hybrids originating from various combinations of lime, lemon, citron, sweet orange, and grapefruit, J. Agric. Food Chem., 53, 2005, 2224-2230., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; CAS no: 2305217; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gancel, A.-L.; Ollitrault, P.; Froelicher, Y.; Tomi, F.; Jacquemond, C.; Luro, F.; Brillouet, J.-M., Leaf volatile compounds of seven citrus somatic tetraploid hybrids sharing willow leaf mandarin (Citrus deliciosa Ten.) as their common parent, J. Agric. Food Chem., 51, 2003, 6006-6013.) NIST Spectra nist ri
      1390 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 2305217; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) 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: 159.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.1±6.0 kJ/mol
Flash Point: 61.7±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.60
ACD/KOC (pH 5.5): 148.62
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.60
ACD/KOC (pH 7.4): 148.62
Polar Surface Area: 20 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 118.7±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.911  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  157 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.6e+004
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-005  atm-m3/mole
   Group Method:   1.17E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.504E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -3.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9670
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4361  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7363
   Biowin6 (MITI Non-Linear Model):   0.8811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5025
 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):  109 Pa (0.814 mm Hg)
  Log Koa (Koawin est  ): 4.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-008 
       Octanol/air (Koa) model:  1.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.98E-007 
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  1.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2739 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.8739 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.061 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.311
      Log Koc:  0.920 

 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 = 0.538 (BCF = 3.454)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.82  hours   (1.618 days)
    Half-Life from Model Lake :      507.5  hours   (21.14 days)

 Removal In Wastewater Treatment:
    Total removal:               2.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           1.4          1000       
   Water     36              208          1000       
   Soil      63.6            416          1000       
   Sediment  0.0847          1.87e+003    0          
     Persistence Time: 240 hr




                    

Click to predict properties on the Chemicalize site






Advertisement