ChemSpider 2D Image | 5-Hexenol | C6H12O

5-Hexenol

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID63156

More details:






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

1-Hexen-6-ol
212-477-4 [EINECS]
5-Hexen-1-ol [ACD/Index Name] [ACD/IUPAC Name]
5-Hexen-1-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
5-Hexén-1-ol [French] [ACD/IUPAC Name]
5-Hexenol
821-41-0 [RN]
Hex-5-en-1-ol
[821-41-0] [RN]
1423037-16-4 [RN]
More...

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

4351 [DBID]
57PD1RF6G7 [DBID]
MFCD00002981 [DBID]
230324_ALDRICH [DBID]
53050_FLUKA [DBID]
AI3-34797 [DBID]
CCRIS 4693 [DBID]
UNII:57PD1RF6G7 [DBID]
UNII-57PD1RF6G7 [DBID]
ZINC01845660 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; Green aroma Food and Agriculture Organization of the United Nations 5-Hexenol
      Not Available Novochemy [NC-18929]
    • Safety:

      20/21/22 Novochemy [NC-18929]
      20/21/36/37/39 Novochemy [NC-18929]
      26-36/37/39-45 Alfa Aesar A15766
      3 Alfa Aesar A15766
      34 Alfa Aesar A15766
      Danger Alfa Aesar A15766
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A15766
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15766
      Flammable/Corrosive SynQuest 2301-1-06, 55305
      GHS02 Biosynth Q-200544
      GHS07; GHS09 Novochemy [NC-18929]
      H226 Biosynth Q-200544
      H314-H226 Alfa Aesar A15766
      H332; H403 Novochemy [NC-18929]
      IRRITANT Matrix Scientific 074794
      P210; P280 Biosynth Q-200544
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15766
      P305+P351+P338; P376; P270 Novochemy [NC-18929]
      R10,R36/37/38 SynQuest 2301-1-06, 55305
      R52/53 Novochemy [NC-18929]
      S26,S36/37/39 SynQuest 2301-1-06, 55305
      Warning Biosynth Q-200544
      Warning Novochemy [NC-18929]
  • Gas Chromatography
    • Retention Index (Kovats):

      850 (estimated with error: 41) NIST Spectra mainlib_352732, replib_288423, replib_1067
    • Retention Index (Normal Alkane):

      1394 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 821410; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636.) NIST Spectra nist ri
    • Retention Index (Linear):

      878.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 821410; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 149.9±19.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.1±6.0 kJ/mol
Flash Point: 47.2±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.35
ACD/KOC (pH 5.5): 130.74
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.35
ACD/KOC (pH 7.4): 130.74
Polar Surface Area: 20 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 120.2±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.887  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.371e+004
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7237.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-005  atm-m3/mole
   Group Method:   6.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.526E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -3.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8586
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7915
   Biowin6 (MITI Non-Linear Model):   0.9200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8522
 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):  106 Pa (0.792 mm Hg)
  Log Koa (Koawin est  ): 4.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-008 
       Octanol/air (Koa) model:  2.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-006 
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  1.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4358 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.65E-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 = 0.599 (BCF = 3.97)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.75  hours   (1.906 days)
    Half-Life from Model Lake :        583  hours   (24.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.762           5.62         1000       
   Water     36              360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0961          3.24e+003    0          
     Persistence Time: 374 hr




                    

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