ChemSpider 2D Image | KEH0A3F75J | C6H14O2

KEH0A3F75J

  • Molecular FormulaC6H14O2
  • Average mass118.174 Da
  • Monoisotopic mass118.099380 Da
  • ChemSpider ID13884973

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Featured data source



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

2,4-Pentanediol, 2-methyl- [ACD/Index Name]
203-489-0 [EINECS]
2-Methyl-2,4-pentandiol [German] [ACD/IUPAC Name]
2-Methyl-2,4-pentanediol [ACD/IUPAC Name]
2-Méthyl-2,4-pentanediol [French] [ACD/IUPAC Name]
629-11-8 [RN]
Hexylene Glycol
KEH0A3F75J
UNII:KEH0A3F75J
"2-METHYL-2,4-PENTANEDIOL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

68338_FLUKA [DBID]
68340_FLUKA [DBID]
e2 [DBID]
HSDB 6488 [DBID]
M9671_SIGMA [DBID]
NSC 8098 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a mild, sweetish odor. NIOSH SA0810000
      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong acids, strongreducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 4000 mg kg-1, ORL-MUS LD50 3860 mg kg-1, IPR-MUS LD50 1299 mg kg-1, ORL-RBT LD50 3200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      36/38 Alfa Aesar L03187
      GHS07 Biosynth W-108748
      H315; H319 Biosynth W-108748
      H315-H319 Alfa Aesar L03187
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P305+P351+P338 Biosynth W-108748
      Warning Alfa Aesar L03187
      Warning Biosynth W-108748
      WARNING: Irritates skin and eyes Alfa Aesar L03187
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SA0810000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH SA0810000
    • Symptoms:

      Irritation eyes, skin, respiratory system; headache, dizziness, nausea, incoordination, central nervous system depression; dermatitis, skin sensitization NIOSH SA0810000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH SA0810000
      Others TargetMol T0763
    • Incompatibility:

      Strong oxidizers, strong acids [Note: Hygroscopic (i.e., absorbs moisture from the air).] NIOSH SA0810000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash NIOSH SA0810000
    • Exposure Limits:

      NIOSH REL : C 25 ppm (125 mg/m 3 ) OSHA PEL ?: none NIOSH SA0810000
    • Chemical Class:

      A glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane). ChEBI CHEBI:62995
    • Bio Activity:

      Hexylene glycol is a small molecular weight surfactant, widely used as an industrial coating solvent, does not cause adverse health or environmental effects. MedChem Express http://www.medchemexpress.com/Captamine.html, HY-B0903
      Others MedChem Express HY-B0903
      Others TargetMol T0763
  • Gas Chromatography
    • Retention Index (Kovats):

      872 (estimated with error: 41) NIST Spectra mainlib_234996, replib_134019, replib_2038, replib_229055
      892 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 107415; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      913 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 107415; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vijayanand, P.; Rao, L.J.M.; Narasimham, P., Volatile flavour components of jamun fruit (Syzygium cumini L), Flavour Fragr. J., 16, 2001, 47-49.) NIST Spectra nist ri
      898 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min; CAS no: 107415; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 107415; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      1637 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C (5min) => 2C/min =>50C => 5C/min=> 200C(5min); CAS no: 107415; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mattheis, J.P.; Buchanan, D.A.; Fellman, J.K., Volatile compounds emitted by sweet cherries (Prunus avium Cv. Bing) during fruit development and ripening, J. Agric. Food Chem., 40(3), 1992, 471-474.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 197.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.5±6.0 kJ/mol
Flash Point: 93.9±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.60
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.60
Polar Surface Area: 40 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 123.0±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0583  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  198 deg C
    VP  (exp database):  1.30E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.256e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2704e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-007  atm-m3/mole
   Group Method:   3.97E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.784E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -4.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6661
   Biowin2 (Non-Linear Model)     :   0.6737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8859  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5893
   Biowin6 (MITI Non-Linear Model):   0.7120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2560
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 5.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  5.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  4.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1981 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1569  hours   (65.37 days)
    Half-Life from Model Lake : 1.721E+004  hours   (716.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            18.1         1000       
   Water     44.5            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0843          3.24e+003    0          
     Persistence Time: 376 hr




                    

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