ChemSpider 2D Image | Squalane | C30H62

Squalane

  • Molecular FormulaC30H62
  • Average mass422.813 Da
  • Monoisotopic mass422.485138 Da
  • ChemSpider ID7798

More details:



Featured data source



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

111-01-3 [RN]
2,6,10,15,19,23-Hexamethyltetracosan [German] [ACD/IUPAC Name]
2,6,10,15,19,23-Hexamethyltetracosane [ACD/IUPAC Name]
2,6,10,15,19,23-Hexaméthyltétracosane [French] [ACD/IUPAC Name]
Dodecahydrosqualene
Perhydrosqualene
Squalane [Wiki]
Tetracosane, 2,6,10,15,19,23-hexamethyl- [ACD/Index Name]
[111-01-3]
2, 6,10,15,19,23-Hexamethyltetracosane
More...

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

234311_ALDRICH [DBID]
442784_SUPELCO [DBID]
85629_FLUKA [DBID]
85630_FLUKA [DBID]
AI3-36494 [DBID]
BRN 0776019 [DBID]
Caswell No. 482A [DBID]
EPA Pesticide Chemical Code 045503 [DBID]
NSC 6851 [DBID]
NSC6851 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      viscous colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible withstrong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A17931
      36/37/38 Alfa Aesar A17931
      GHS07 Biosynth W-109407
      H315; H319; H335 Biosynth W-109407
      H315-H319-H335 Alfa Aesar A17931
      P261; P305+P351+P338 Biosynth W-109407
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17931
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A17931
      Warning Biosynth W-109407
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17931
  • Gas Chromatography
    • Retention Index (Kovats):

      2619 (estimated with error: 39) NIST Spectra mainlib_62218, replib_17348, replib_227596
      2665 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2666 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2667 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2657 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2658.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2658.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2663 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50C=> 20C/min => 130C =>4C/min => 300C (20min); CAS no: 111013; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kenig, F.; Sinninghe Damste, J.S.; Kock-van Dalen, A.C.; Rijpstra, W.I.C.; Huc, A.Y.; de Leeuw, J.W., Occurrence and origin of mono-, di-, and trimethylalkanes in modern and holocene cyanobacterial mats from Abu Dhabi, United Arab Emirates, Geochim. Cosmochim. Acta, 59(14), 1995, 2999-3015.) NIST Spectra nist ri
      2668 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.21 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhideava, Capillary chromatography of polycyclic aromatic hydrocarbons on a home-produced capillary column with immobilized stationary liquid phase SE-30, Zh. Anal. Khim., 62(12), 1987, 2222-2226.) NIST Spectra nist ri
      2657 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Normal alkane RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2658.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Normal alkane RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2630 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111013; Active phase: Apiezon; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 130 C; End T: 300 C; CAS no: 111013; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      2632 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111013; Active phase: Apiezon; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
    • Retention Index (Linear):

      2664.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 280 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Linear RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2663 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 325 C; End time: 5 min; CAS no: 111013; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 454, 1988, 109-120.) NIST Spectra nist ri
      2660 (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: 111013; 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
      2656.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 280 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) 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: 470.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 70.5±0.8 kJ/mol
Flash Point: 217.8±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 15.59
ACD/LogD (pH 5.5): 13.46
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.46
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 526.0±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) =  14.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000275  (Modified Grain method)
    MP  (exp database):  -38 deg C
    BP  (exp database):  350 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.042e-010
       log Kow used: 14.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2283e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E+003  atm-m3/mole
   Group Method:   2.03E+004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.493E+005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.63  (KowWin est)
  Log Kaw used:  4.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.0476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0559
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3798
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5230
     BioHC Half-Life (days)     : 333.4541

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 9.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4595 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.494E+008
      Log Koc:  8.174 

 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: 14.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.098  hours
    Half-Life from Model Lake :      195.3  hours   (8.138 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0902          6.35         1000       
   Water     1.9             900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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