ChemSpider 2D Image | dl-Perillaldehyde | C10H14O

dl-Perillaldehyde

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID15589

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

dl-Perillaldehyde
1,8-p-Menthadien-7-al
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)- [ACD/Index Name]
1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-
2111-75-3 [RN]
218-302-8 [EINECS]
4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde
4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
4-Isopropenyl-1-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
4-Isopropenyl-1-cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C02576 [DBID]
c0666 [DBID]
CCRIS 7325 [DBID]
CHEBI:15421 [DBID]
FEMA No. 3557 [DBID]
NSC 138642 [DBID]
NSC138642 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Pale, yellowish oily liquid; powerful, fatty-spicy, oily-herbaceous odour Food and Agriculture Organization of the United Nations p-Mentha-1,8-dien-7-al
  • Gas Chromatography
    • Retention Index (Kovats):

      1207 (estimated with error: 45) NIST Spectra mainlib_4623, mainlib_237956, replib_108950, replib_150765, replib_38884
      1776 (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 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 18031408; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Hagi, Y.; Tamura, T.; Shoji, A.; Shibamoto, T., Identification of volatile compounds isolated from round kumquat (Fortunella japonica Swingle), J. Agric. Food Chem., 42(9), 1994, 1888-1890.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1243 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 18031408; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M., Composition of blackcurrant aroma isolated from leaves, buds, and berries of Ribes nigrum L., Proc. Est. Acad. Sci. Chem., 51(4), 2002, 225-234.) NIST Spectra nist ri
      1774 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 220 C; CAS no: 18031408; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M., Composition of blackcurrant aroma isolated from leaves, buds, and berries of Ribes nigrum L., Proc. Est. Acad. Sci. Chem., 51(4), 2002, 225-234.) NIST Spectra nist ri
      1768 (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 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 18031408; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Shibamoto, T., Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.), J. Agric. Food Chem., 50, 2002, 5355-5359.) NIST Spectra nist ri
      1777 (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 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 18031408; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) 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: 238.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 95.6±0.0 °C
Index of Refraction: 1.543
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.25
ACD/KOC (pH 5.5): 606.88
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.25
ACD/KOC (pH 7.4): 606.88
Polar Surface Area: 17 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 149.8±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) =  3.34
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0463  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  104.5 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  160.7
       log Kow used: 3.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1310 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.695E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (exp database)
  Log Kaw used:  -2.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8895  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8276  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7672
   Biowin6 (MITI Non-Linear Model):   0.8345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3379
 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):  5.92 Pa (0.0444 mm Hg)
  Log Koa (Koawin est  ): 5.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  5.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  4.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6057 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.383000 E-17 cm3/molecule-sec
      Half-Life =     0.481 Days (at 7E11 mol/cm3)
      Half-Life =     11.542 Hrs
   Fraction sorbed to airborne particulates (phi): 2.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.710 (BCF = 51.3)
       log Kow used: 3.13 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.376  hours
    Half-Life from Model Lake :      172.3  hours   (7.18 days)

 Removal In Wastewater Treatment:
    Total removal:              12.89  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.59  percent
    Total to Air:                6.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           2.02         1000       
   Water     21.3            360          1000       
   Soil      78              720          1000       
   Sediment  0.454           3.24e+003    0          
     Persistence Time: 416 hr




                    

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