ChemSpider 2D Image | veratraldehyde | C9H10O3

veratraldehyde

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID21106008

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Featured data source



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

120-14-9 [RN]
204-373-2 [EINECS]
3,4-Dimethoxybenzaldehyd [German] [ACD/IUPAC Name]
3,4-Dimethoxybenzaldehyde [ACD/IUPAC Name]
3,4-Diméthoxybenzaldéhyde [French] [ACD/IUPAC Name]
3,4-Dimethoxybenzolcarbaldehyd [German]
Benzaldehyde, 3,4-dimethoxy- [ACD/Index Name]
veratraldehyde
VHR CO1 DO1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

143758_ALDRICH [DBID]
94860_FLUKA [DBID]
AH-034/32845024 [DBID]
AI3-08099 [DBID]
BRN 0473899 [DBID]
C02201 [DBID]
CCRIS 6285 [DBID]
CHEBI:17098 [DBID]
FEMA No. 3109 [DBID]
MFCD00003363 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid Food and Agriculture Organization of the United Nations 3,4-Dimethyloxybenzaldehyde
      Yellow Powder Novochemy [NC-00510]
      Yellow Solid Novochemy [NC-00510]
    • Safety:

      20/21/22 Novochemy [NC-00510]
      20/21/36/37/39 Novochemy [NC-00510]
      22-36/37/38 Alfa Aesar A11110
      26-36/37 Alfa Aesar A11110
      26-36/37-60 Alfa Aesar A11110
      GHS07 Biosynth W-108485
      GHS07; GHS09 Novochemy [NC-00510]
      H302; H315; H319 Biosynth W-108485
      H302-H315-H319-H335 Alfa Aesar A11110
      H304; H332 Novochemy [NC-00510]
      IRRITANT Matrix Scientific 075309
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11110
      P305+P351+P338 Biosynth W-108485
      P332+P313; P305+P351+P338 Novochemy [NC-00510]
      R52/53 Novochemy [NC-00510]
      Warning Alfa Aesar A11110
      Warning Biosynth W-108485
      Warning Novochemy [NC-00510]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11110
  • Gas Chromatography
    • Retention Index (Kovats):

      1360 (estimated with error: 89) NIST Spectra mainlib_352844, replib_6306, replib_156248, replib_231996, replib_362174
    • Retention Index (Normal Alkane):

      1422 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 120149; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      1423 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 120149; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      1427 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 120149; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marlatt, C.; Ho, C.-T.; Chien, M., Studies of aroma constituents bound as glycosides in tomato, J. Agric. Food Chem., 40, 1992, 249-252., 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: 3 K/min; Start T: 70 C; End T: 300 C; Start time: 5 min; CAS no: 120149; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 8, 1996, 455-462.) NIST Spectra nist ri
      1419 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 30 0C (4 min) ^ 6 K/min -> 200 0C ^ 15 K/min -> 250 0C (20 min); CAS no: 120149; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rowland, C.Y.; Blackman, A.J.; D'Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 43, 1995, 753-763.) NIST Spectra nist ri
      1458.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 120149; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      2405 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min) => 10C/min =>230C(10min) =>10C/min=>250C; CAS no: 120149; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piasenzotto, L.; Gracco, L.; Conte, L., Solid phase microextraction (SPME) applied to honey quality control, J. Sci. Food Agric., 83, 2003, 1037-1044.) NIST Spectra nist ri
      2417 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 120149; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri
      2409 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; CAS no: 120149; Active phase: Stabilwax DA; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Henderson, D.E.; Henderson, S.K., Thermal decomposition of capsaicin. 1. Interactions with oleic acid at high temperatures, J. Agric. Food Chem., 40(11), 1992, 2263-2268.) NIST Spectra nist ri
    • Retention Index (Linear):

      1427 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 120149; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Bradesi, P.; Casanova, J., Identification of the components of the essential oil from wild Corsican Daucus carota L. using 13C-NMR spectroscopy, Flavour Fragr. J., 19, 2004, 424-433.) NIST Spectra nist ri
      1425 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 24 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: 120149; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Nath, S.C.; Sarma, K.K.; Vajezikova, I.; Leclercq, P.A., Comparison of volatile inflorescence oils and taxonomy of certain Cymbopogon taxa described as Cymbopogon flexuosus (Nees ex Steud.) Wats., Biochem. Syst. Ecol., 30, 2002, 151-162.) NIST Spectra nist ri
      1489.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 120149; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      2400 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 120149; Active phase: BP-20; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Bradesi, P.; Casanova, J., Identification of the components of the essential oil from wild Corsican Daucus carota L. using 13C-NMR spectroscopy, Flavour Fragr. J., 19, 2004, 424-433.) NIST Spectra nist ri
      2420 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 120149; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Cejpek, K.; Rossner, J.; Velisek, J., Novel Strecker degradation products of tyrosine and dihydroxyphenylalanine, Czech. J. Food. Sci., 19(1), 2001, 13-18.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 281.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 110.4±8.2 °C
Index of Refraction: 1.534
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 127.82
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.16
ACD/KOC (pH 7.4): 127.82
Polar Surface Area: 36 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 149.1±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) =  1.36
    Log Kow (Exper. database match) =  1.22
       Exper. Ref:  Bazaco,JF & Coca,CM (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00365  (Modified Grain method)
    MP  (exp database):  43 deg C
    BP  (exp database):  281 deg C
    Subcooled liquid VP: 0.00532 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5820
       log Kow used: 1.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6320 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1778.2 mg/L
    Wat Sol (Exper. database match) =  6320.00
       Exper. Ref:  JIN,LJ ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-008  atm-m3/mole
   Group Method:   1.86E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (exp database)
  Log Kaw used:  -5.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2169
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0451
   Biowin6 (MITI Non-Linear Model):   0.9712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8692
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.709 Pa (0.00532 mm Hg)
  Log Koa (Koawin est  ): 6.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-006 
       Octanol/air (Koa) model:  2.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000153 
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.000169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9722 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.9
      Log Koc:  1.228 

 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 = 0.239 (BCF = 1.735)
       log Kow used: 1.22 (expkow database)

 Volatilization from Water:
    Henry LC:  1.86E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      41.89  hours   (1.746 days)
    Half-Life from Model Lake :      565.1  hours   (23.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.982           9.18         1000       
   Water     46.7            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 535 hr




                    

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