ChemSpider 2D Image | CY1460000 | C9H10O

CY1460000

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID6879

More details:

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

(rac)-2-phenylpropionaldehyde
215-620-9 [EINECS]
2-phenylpropanal
2-Phenylpropionaldehyde
93-53-8 [RN]
Benzeneacetaldehyde, α-methyl-
Benzeneacetaldehyde, α-methyl- [ACD/Index Name]
CY1460000
dl-2-Phenylpropionaldehyde
Hydratropaldehyd [German] [ACD/IUPAC Name]
More...

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

1905601 [DBID]
2886 [DBID]
8JKX55PKZQ [DBID]
MFCD00006973 [DBID]
UNII:8JKX55PKZQ [DBID]
241369_ALDRICH [DBID]
53790_FLUKA [DBID]
AI3-02934 [DBID]
AI3-19819 [DBID]
AIDS017541 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colourless to pale yellow liquid; Intense, green, floral aroma reminiscent of hyacinth Food and Agriculture Organization of the United Nations 2-Phenylpropanal

    • Safety:

      23-26-37-60 Alfa Aesar B22436
      26-37 Alfa Aesar B22436
      36/37/38 Alfa Aesar B22436
      H315-H319-H335 Alfa Aesar B22436
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22436
      Warning Alfa Aesar B22436
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22436

    • Chemical Class:

      A member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3. ChEBI CHEBI:149463
  • Gas Chromatography

    • Retention Index (Kovats):

      1117 (estimated with error: 45) NIST Spectra mainlib_233970, replib_135313, replib_380001, replib_162054
      1083.9 (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: 93538; 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

    • Retention Index (Normal Alkane):

      1039 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30c (1.5min) => 20C/min => 55C =>6C/min => 200C(10min); CAS no: 93538; Active phase: RSL-150; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buchbauer, G.; Nikiforov, A.; Remberg, B., Headspace constituents of opium, Planta Medica, 60(2), 1994, 181-183.) NIST Spectra nist ri
      1090 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 0 min; Start time: 0 min; CAS no: 93538; Active phase: SE-30; Carrier gas: Helium; Substrate: Chromosorb W (80-100 mesh); Data type: Normal alkane RI; Authors: Khudobina, G.V.; Zenkevich, I.G., Chromato Mass Spectrometric Identification of Dimers in Recycled Styrene, 1984, 14.) NIST Spectra nist ri

    • Retention Index (Linear):

      1080 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 93538; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1093.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 93538; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri
      1612 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 93538; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214.) NIST Spectra nist ri
      1631 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 93538; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 202.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 76.1±0.0 °C
Index of Refraction: 1.506
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.03
ACD/KOC (pH 5.5): 275.87
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.03
ACD/KOC (pH 7.4): 275.87
Polar Surface Area: 17 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 136.8±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.303  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  203.5 deg C
    VP  (exp database):  2.70E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1877
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2594.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -3.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1511
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7561
   Biowin6 (MITI Non-Linear Model):   0.9071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5387
 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):  36 Pa (0.27 mm Hg)
  Log Koa (Koawin est  ): 5.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-008 
       Octanol/air (Koa) model:  7.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-006 
       Mackay model           :  6.67E-006 
       Octanol/air (Koa) model:  6.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3713 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.63
      Log Koc:  1.998 

 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 = 0.809 (BCF = 6.439)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.47  hours   (3.936 days)
    Half-Life from Model Lake :       1128  hours   (46.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            9.38         1000       
   Water     32.2            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 406 hr

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