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ChemSpider 2D Image | 4-Hydroxybenzaldehyde | C7H6O2

4-Hydroxybenzaldehyde

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID123

More details:



Featured data source



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

123-08-0 [RN]
204-599-1 [EINECS]
4-hidroxibenzaldeído [Portuguese]
4-Hydroxybenzaldehyd [German] [ACD/IUPAC Name]
4-Hydroxybenzaldehyde [ACD/IUPAC Name] [Wiki]
4-Hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
4-Hydroxybenzolcarbaldehyd
Benzaldehyde, 4-hydroxy- [ACD/Index Name]
Benzaldehyde, p-hydroxy-
Parahydroxybenzaldehyde
More...

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

3984 [DBID]
4-08-00-00251 (Beilstein Handbook Reference) [Beilstein] [DBID]
471352 [Beilstein] [DBID]
CU6475000 [DBID]
MFCD00006939 [DBID]
O1738X3Y38 [DBID]
UNII-O1738X3Y38 [DBID]
144088_ALDRICH [DBID]
54589_FLUKA [DBID]
54590_FLUKA [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Beige powder; vanillic/nutty odour Food and Agriculture Organization of the United Nations 4-Hydroxybenzaldehyde
      Not Available Novochemy [NC-29832]
    • Safety:

      20/21/22 Novochemy [NC-29832]
      20/21/36/37/39 Novochemy [NC-29832]
      26-37 Alfa Aesar A13580
      26-37-60 Alfa Aesar A13580
      36/37/38 Alfa Aesar A13580
      GHS07; GHS09 Novochemy [NC-29832]
      H315-H319-H335 Alfa Aesar A13580
      H332; H403 Novochemy [NC-29832]
      IRRITANT, AIR SENSITIVE Matrix Scientific 090229
      Irritant/Air Sensitive/Light Sensitive/Store under Argon SynQuest 2615-1-X6, 60693
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13580
      P332+P313; P305+P351+P338 Novochemy [NC-29832]
      R36/37/38 SynQuest 2615-1-X6, 60693
      R52/53 Novochemy [NC-29832]
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2615-1-X6, 60693
      Warning Alfa Aesar A13580
      Warning Novochemy [NC-29832]
      WARNING: Irritates skin & eyes, may injure liver, kidney Alfa Aesar A13580
    • Chemical Class:

      A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. ChEBI CHEBI:17597, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17597
  • Gas Chromatography
    • Retention Index (Kovats):

      1203 (estimated with error: 89) NIST Spectra mainlib_135511, replib_229910, replib_194160
      1318.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 123080; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1320.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 123080; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1320 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 123080; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri
      1302 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1318 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1323 (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: 60 C; End T: 250 C; End time: 120 min; CAS no: 123080; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 54, 2006, 8848-8854.) NIST Spectra nist ri
      1320 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123080; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, C.-J.; Yue, W.; Li, M.-J., Estimation of chromatographic retention index of chlorinated hydroxybenzaldehyde by correlation indexes, Chem. Ind. Engineering, 23(6), 2006, 486-490.) NIST Spectra nist ri
      1313.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 123080; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
    • Retention Index (Linear):

      1311 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; CAS no: 123080; Active phase: SE-30; Substrate: GasChrom Q; Data type: Linear RI; Authors: Staniewski, J., Gas chromatographic analysis of some hydroxyoxime extractants of metals, Chem. Anal. (Warsaw), 36(2), 1991, 325-333.) NIST Spectra nist ri
      1317 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 40 min; CAS no: 123080; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Wu, P.; Kuo, M.-C.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in pineapple (Ananas comosus L. Merr.), J. Agric. Food Chem., 39(1), 1991, 170-172.) NIST Spectra nist ri
      1308 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 14 K/min; Start T: 100 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1318 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1324 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 123080; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1316 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 123080; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) NIST Spectra nist ri
      2958 (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: 123080; 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: 1.2±0.1 g/cm3
Boiling Point: 246.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 101.3±12.4 °C
Index of Refraction: 1.618
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.12
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 92.28
Polar Surface Area: 37 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 99.5±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 4.74E-011 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):  4109
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2550 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -16.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8609
   Biowin2 (Non-Linear Model)     :   0.8963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1815
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4427
 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):  6.32E-009 Pa (4.74E-011 mm Hg)
  Log Koa (Koawin est  ): 17.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  475 
       Octanol/air (Koa) model:  2.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8885 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.781E+004
      Log Koc:  4.251 

 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 = 0.344 (BCF = 2.208)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+015  hours   (6.947E+013 days)
    Half-Life from Model Lake : 1.819E+016  hours   (7.579E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.16e-007       2.27         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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