ChemSpider 2D Image | piperonal | C8H6O3

piperonal

  • Molecular FormulaC8H6O3
  • Average mass150.131 Da
  • Monoisotopic mass150.031693 Da
  • ChemSpider ID13859497

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

1,3-Benzodioxol-5-carbaldehyd [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carbaldehyde [ACD/IUPAC Name]
1,3-Benzodioxole-5-carbaldéhyde [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxaldehyde [ACD/Index Name]
120-57-0 [RN]
204-409-7 [EINECS]
3,4-(methylenedioxy)benzaldehyde
3,4-methylenedioxyBenzaldehyde
Heliotropin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

80820_FLUKA [DBID]
AI3-01198 [DBID]
C10812 [DBID]
CCRIS 5928 [DBID]
CHEBI:8240 [DBID]
FEMA 2911 [DBID]
FEMA No. 2911 [DBID]
HSDB 581 [DBID]
LS-631 [DBID]
NCGC00091137-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white or colourless crystals with a sweet, floral, spicy odour Food and Agriculture Organization of the United Nations 3,4-Methylenedioxybenzaldehyde
    • Safety:

      26-36/37 Alfa Aesar A14072
      36/37/38 Alfa Aesar A14072
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14072
      H315-H319-H335 Alfa Aesar A14072
      IRRITANT Matrix Scientific 089618
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14072
      Warning Alfa Aesar A14072
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14072
  • Gas Chromatography
    • Retention Index (Kovats):

      1326 (estimated with error: 89) NIST Spectra mainlib_228258, replib_21486, replib_290520, replib_379779
      1292.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 120570; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1347 (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: 3 K/min; Start T: 50 C; End T: 220 C; Start time: 2 min; CAS no: 120570; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tayoub, G.; Schwob, I.; Bessiere, J.-M.; Masotti, V.; Rabier, J.; Ruzzier, M.; Viano, J., Composition of volatile oils of Styrax (Styrax officinalis L.) leaves at different phenological stages, Biochem. Syst. Ecol., 34, 2006, 705-709., 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: 3 K/min; Start T: 50 C; End T: 220 C; Start time: 2 min; CAS no: 120570; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tayoub, G.; Schwob, I.; Bessiere, J.-M.; Rabier, J.; Masotti, V.; J.; M.; Girard, G.; Viano, J., Essential oil composition of leaf, flower and stem of Styrax (Styrax officinalis L.) from south-eastern France, Flavour Fragr. J., 21, 2006, 809-812.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1370 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 120570; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1305 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 120570; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1334 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 6 K/min -> 190 0C ^ 12 K/min -> 240 0C; CAS no: 120570; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steinhaus, M.; Schieberle, P., Characterization of odorants causing an atypical aroma in white pepper powder (Piper nigrum L.) based on quantitative measurements and orthonasal breakthrough thresholds, J. Agric. Food Chem., 53, 2005, 6049-6055.) NIST Spectra nist ri
      1342.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (1 min) ^ 25 0C/min -> 110 0C ^ 3 0C/min -> 155 0C ^ 25 0C/min -> 270 0C; CAS no: 120570; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stanfill, S.B.; Ashley, D.L., Quantitation of flavor-related alkenylbenzenes in tobacco smoke particulate by selected ion monitoring gas chromatography-mass spectrometry, J. Agric. Food Chem., 48, 2000, 1298-1306.) NIST Spectra nist ri
      1322 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 2 min; Start time: 5 min; CAS no: 120570; Active phase: SE-54; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kollmannsberger, H.; Nitz, S.; Drawert, F., UBer die Aromastoffzusammensetzung von Hochdruckextrakten. I. Pfeffer (Piper nigrum, Var. muntok), Z. Lebensm. Unters Forsch., 194, 1992, 545-551.) NIST Spectra nist ri
      2225 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 6 K/min -> 190 0C ^ 12 K/min -> 240 0C; CAS no: 120570; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steinhaus, M.; Schieberle, P., Characterization of odorants causing an atypical aroma in white pepper powder (Piper nigrum L.) based on quantitative measurements and orthonasal breakthrough thresholds, J. Agric. Food Chem., 53, 2005, 6049-6055.) NIST Spectra nist ri
      2171 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 120570; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2183 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; Start time: 5 min; CAS no: 120570; Active phase: Carbowax 20M; Carrier gas: Hydrogen; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Kollmannsberger, H.; Nitz, S.; Drawert, F., UBer die Aromastoffzusammensetzung von Hochdruckextrakten. I. Pfeffer (Piper nigrum, Var. muntok), Z. Lebensm. Unters Forsch., 194, 1992, 545-551.) NIST Spectra nist ri
    • Retention Index (Linear):

      1305 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 140 C; End T: 230 C; End time: 25 min; Start time: 10 min; CAS no: 120570; Active phase: CP-Sil PONA GB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cunicao, M.M.; Lopes, A.R.; Cocco, L.C.; Yamamoto, C.I.; Plocharski, R.C.B.; Miguel, M.D.; Junior, A.G.; Auer, C.G.; Miguel, O.G., Phytochemical and antibacterial evaluation of essential oils from Ottonia Martiana Miq. (Piperaceae), J. Braz. Chem. Soc., 18(1), 2007, 184-188.) NIST Spectra nist ri
      1285.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 120570; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1285.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 120570; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1329 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 40C/min =>65C =>6C/min =>250C; CAS no: 120570; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jagella, T.; Grosch, W., Flavour and off-flavour compounds of black and white pepper ( Piper nigrum L.) I. Evaluation of potent odorants of black pepper by dilution and concentration techniques, Eur. Food Res. Technol., 209, 1999, 16-21., 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: 50 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 120570; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 118, 2005, 414-418., 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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 120570; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      1333 (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: 50 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 120570; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 118, 2005, 414-418.) NIST Spectra nist ri
      1330 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 40C/min =>65C =>6C/min =>250C; CAS no: 120570; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jagella, T.; Grosch, W., Flavour and off-flavour compounds of black and white pepper ( Piper nigrum L.) I. Evaluation of potent odorants of black pepper by dilution and concentration techniques, Eur. Food Res. Technol., 209, 1999, 16-21.) NIST Spectra nist ri
      2244 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) => 40C/min =>60C =>6C/min =>230C; CAS no: 120570; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jagella, T.; Grosch, W., Flavour and off-flavour compounds of black and white pepper ( Piper nigrum L.) I. Evaluation of potent odorants of black pepper by dilution and concentration techniques, Eur. Food Res. Technol., 209, 1999, 16-21.) NIST Spectra nist ri
      2211 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 120570; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      2213.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 120570; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 263.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 103.6±5.1 °C
Index of Refraction: 1.615
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.95
ACD/KOC (pH 5.5): 139.47
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.95
ACD/KOC (pH 7.4): 139.47
Polar Surface Area: 36 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 112.3±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) =  1.77
    Log Kow (Exper. database match) =  1.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Modified Grain method)
    MP  (exp database):  37 deg C
    BP  (exp database):  263 deg C
    VP  (exp database):  1.00E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0131 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9612
       log Kow used: 1.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3500 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  591.58 mg/L
    Wat Sol (Exper. database match) =  3500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
   Exper Database: 5.60E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.178E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (exp database)
  Log Kaw used:  -4.640  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2245
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1117
   Biowin6 (MITI Non-Linear Model):   0.9849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9084
 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):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 5.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  1.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  9.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5008 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.18
      Log Koc:  1.008 

 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 = 0.108 (BCF = 1.284)
       log Kow used: 1.05 (expkow database)

 Volatilization from Water:
    Henry LC:  5.6E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1282  hours   (53.43 days)
    Half-Life from Model Lake : 1.409E+004  hours   (587.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            9.01         1000       
   Water     42.8            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 370 hr




                    

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