ChemSpider 2D Image | Squalene | C30H50

Squalene

  • Molecular FormulaC30H50
  • Average mass410.718 Da
  • Monoisotopic mass410.391266 Da
  • ChemSpider ID553635
  • Double-bond stereo - Double-bond stereo


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Squalene [Wiki]
(6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaen [German] [ACD/IUPAC Name]
(6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene [ACD/IUPAC Name]
(6E,10E,14E,18E)-2,6,10,15,19,23-Hexaméthyl-2,6,10,14,18,22-tétracosahexaène [French] [ACD/IUPAC Name]
(6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
(E,E,E,E)-Squalene
111-02-4 [RN]
1728919
2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)- [ACD/Index Name]
2,6,10,15,19,23-Hexamethyltetracosa-(2E,6E,10E,14E,18E,22E)-2,6,10,14,18,22-hexaene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

442785_SUPELCO [DBID]
AIDS017396 [DBID]
AIDS-017396 [DBID]
C00751 [DBID]
CCRIS 711 [DBID]
CHEBI:15440 [DBID]
NSC93748 [DBID]
S3626_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20944
      IRRITANT Matrix Scientific 099291
    • Chemical Class:

      A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (<ital>all-E</ital>)-configuration. ChEBI CHEBI:15440
      A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15440
    • Compound Source:

      2 (2E,6E)-farnesyl diphosphate + NAD(P)H + H+ -> squalene + NAD(P)+ + 2 diphosphate PlantCyc SQUALENE
      2 S-adenosyl-L-methionine + squalene -> 3,22-dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene + 2 S-adenosyl-L-homocysteine + 2 H+ PlantCyc SQUALENE
      Aegilops tauschii PlantCyc SQUALENE
      Amaranthus hypochondriacus PlantCyc SQUALENE
      Amborella trichopoda PlantCyc SQUALENE
      Anacardium occidentale PlantCyc SQUALENE
      Ananas comosus PlantCyc SQUALENE
      Aquilegia coerulea PlantCyc SQUALENE
      Arabidopsis halleri PlantCyc SQUALENE
      Arabidopsis lyrata PlantCyc SQUALENE
      Arabidopsis thaliana col PlantCyc SQUALENE
      Asparagus officinalis PlantCyc SQUALENE
      Beta vulgaris subsp. vulgaris PlantCyc SQUALENE
      Boechera stricta PlantCyc SQUALENE
      botryococcenes and methylated squalene biosynthesis PlantCyc SQUALENE
      Brachypodium distachyon PlantCyc SQUALENE
      Brassica napus PlantCyc SQUALENE
      Brassica oleracea var. capitata PlantCyc SQUALENE
      Brassica oleracea var. oleracea PlantCyc SQUALENE
      Brassica rapa FPsc PlantCyc SQUALENE
      Brassica rapa subsp. pekinensis PlantCyc SQUALENE
      Calotropis gigantea PlantCyc SQUALENE
      Camptotheca acuminata PlantCyc SQUALENE
      Cannabis sativa PlantCyc SQUALENE
      Capsella grandiflora PlantCyc SQUALENE
      Capsella rubella PlantCyc SQUALENE
      Capsicum annuum PlantCyc SQUALENE
      Carica papaya PlantCyc SQUALENE
      Catharanthus roseus PlantCyc SQUALENE
      Chenopodium quinoa PlantCyc SQUALENE
      Chlamydomonas reinhardtii PlantCyc SQUALENE
      Chromochloris zofingiensis PlantCyc SQUALENE
      Cicer arietinum PlantCyc SQUALENE
      Citrus clementina PlantCyc SQUALENE
      Citrus sinensis PlantCyc SQUALENE
      Coccomyxa subellipsoidea C-169 PlantCyc SQUALENE
      Corchorus capsularis PlantCyc SQUALENE
      Cucumis sativus PlantCyc SQUALENE
      dammara-20,24-diene biosynthesis PlantCyc SQUALENE
      Daucus carota subsp. sativus PlantCyc SQUALENE
      Dianthus caryophyllus PlantCyc SQUALENE
      Dioscorea rotundata PlantCyc SQUALENE
      diploterol and cycloartenol biosynthesis PlantCyc SQUALENE
      epoxysqualene biosynthesis PlantCyc SQUALENE
      Eucalyptus grandis PlantCyc SQUALENE
      Eutrema salsugineum PlantCyc SQUALENE
      Fragaria vesca subsp. vesca PlantCyc SQUALENE
      Glycine max PlantCyc SQUALENE
      Gossypium raimondii PlantCyc SQUALENE
      Helianthus annuus PlantCyc SQUALENE
      Hordeum vulgare subsp. vulgare PlantCyc SQUALENE
      Humulus lupulus var. lupulus PlantCyc SQUALENE
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL and ACD/Dictionary]
      Kalanchoe fedtschenkoi PlantCyc SQUALENE
      Kalanchoe laxiflora PlantCyc SQUALENE
      Leersia perrieri PlantCyc SQUALENE
      Linum usitatissimum PlantCyc SQUALENE
      Lotus japonicus PlantCyc SQUALENE
      Malus domestica PlantCyc SQUALENE
      Manihot esculenta PlantCyc SQUALENE
      Marchantia polymorpha PlantCyc SQUALENE
      Medicago truncatula PlantCyc SQUALENE
      Micromonas commoda RCC299 PlantCyc SQUALENE
      Micromonas pusilla CCMP1545 PlantCyc SQUALENE
      Mimulus guttatus PlantCyc SQUALENE
      Miscanthus sinensis PlantCyc SQUALENE
      Musa acuminata PlantCyc SQUALENE
      Nicotiana tabacum PlantCyc SQUALENE
      Olea europaea var. sylvestris PlantCyc SQUALENE
      Oropetium thomaeum PlantCyc SQUALENE
      Oryza brachyantha PlantCyc SQUALENE
      Oryza glaberrima PlantCyc SQUALENE
      Oryza punctata PlantCyc SQUALENE
      Oryza rufipogon PlantCyc SQUALENE
      Oryza sativa Japonica Group PlantCyc SQUALENE
      Ostreococcus lucimarinus PlantCyc SQUALENE
      Panicum hallii PlantCyc SQUALENE
      Panicum virgatum PlantCyc SQUALENE
      Petunia axillaris PlantCyc SQUALENE
      Phaseolus vulgaris PlantCyc SQUALENE
      Physcomitrella patens PlantCyc SQUALENE
      Populus trichocarpa PlantCyc SQUALENE
      Prunus persica PlantCyc SQUALENE
      Qualea grandiflora (Vochysiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL and ACD/Dictionary]
      Ricinus communis PlantCyc SQUALENE
      Rosa chinensis PlantCyc SQUALENE
      Rosa multiflora PlantCyc SQUALENE
      Salvia miltiorrhiza PlantCyc SQUALENE
      Selaginella moellendorffii PlantCyc SQUALENE
      Setaria italica PlantCyc SQUALENE
      Setaria viridis PlantCyc SQUALENE
      Solanum lycopersicum PlantCyc SQUALENE
      Solanum melongena PlantCyc SQUALENE
      Solanum pennellii PlantCyc SQUALENE
      Solanum tuberosum PlantCyc SQUALENE
      Sorghum bicolor PlantCyc SQUALENE
      Sphagnum fallax PlantCyc SQUALENE
      Spinacia oleracea PlantCyc SQUALENE
      Spirodela polyrhiza PlantCyc SQUALENE
      Thellungiella parvula PlantCyc SQUALENE
      Theobroma cacao PlantCyc SQUALENE
      Trifolium pratense PlantCyc SQUALENE
      Triticum aestivum PlantCyc SQUALENE
      Triticum urartu PlantCyc SQUALENE
      Vitis vinifera PlantCyc SQUALENE
      Volvox carteri PlantCyc SQUALENE
      Zea mays subsp. mays PlantCyc SQUALENE
      Zostera marina PlantCyc SQUALENE
    • Bio Activity:

      2 (2E,6E)-farnesyl diphosphate + NAD(P)H + H+ -> squalene + NAD(P)+ + 2 diphosphate PlantCyc SQUALENE
      presqualene diphosphate + NAD(P)H + H+ -> squalene + NAD(P)+ + diphosphate PlantCyc SQUALENE
      S-adenosyl-L-methionine + squalene -> 3-methyl-1,2-didehydro-2,3-dihydrosqualene + S-adenosyl-L-homocysteine + H+ PlantCyc SQUALENE
      squalene -> dammara-20,24-dien PlantCyc SQUALENE
      squalene -> hop-22(29)-ene PlantCyc SQUALENE
      squalene + a reduced [NADPH-hemoprotein reductase] + oxygen -> (3S)-2,3-epoxy-2,3-dihydrosqualene + an oxidized [NADPH-hemoprotein reductase] + H2O PlantCyc SQUALENE
      squalene + H2O -> hopan-22-ol PlantCyc SQUALENE
      squalene + NADP+ + diphosphate <- presqualene diphosphate + NADPH + H+ PlantCyc SQUALENE
  • Gas Chromatography
    • Retention Index (Kovats):

      2914 (estimated with error: 39) NIST Spectra mainlib_227620, mainlib_290792, replib_151511, replib_198006, replib_256484, replib_289434, replib_312504, replib_334488, replib_30697, replib_36012
    • Retention Index (Normal Alkane):

      2809.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C ^ 8 K/min -> 115 0C (2 min) ^ 5K/min -> 280 0C (20 min); CAS no: 111024; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loloiu, T.; Radulescu, V., Capillary GC-MS investigation of chemical composition of Hypericum perforatum, 2000.) NIST Spectra nist ri
    • Retention Index (Linear):

      2847.1 (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: 80 C; End T: 300 C; CAS no: 111024; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 82, 2006, 218-228.) 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: 429.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 65.8±0.8 kJ/mol
Flash Point: 254.1±22.2 °C
Index of Refraction: 1.492
Molar Refractivity: 140.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 13.09
ACD/LogD (pH 5.5): 11.58
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.58
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 484.2±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) =  14.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    MP  (exp database):  <-20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.646e-010
       log Kow used: 14.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1073e-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 :   3.42E+002  atm-m3/mole
   Group Method:   2.03E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.270E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.12  (KowWin est)
  Log Kaw used:  4.146  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5520
   Biowin2 (Non-Linear Model)     :   0.0561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0248
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0183
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3389
     BioHC Half-Life (days)     :   2.1823

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 9.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.00231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 533.9762 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.422 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   258.000000 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      6.396 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.514 (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: 14.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.03 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.069  hours
    Half-Life from Model Lake :      192.5  hours   (8.021 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00135         0.0873       1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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