ChemSpider 2D Image | 2389 | C9H16O

2389

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID54976

More details:






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

106-72-9 [RN]
2,6-Dimethyl-5-heptenal [ACD/IUPAC Name]
2,6-Dimethyl-5-heptenal [German] [ACD/IUPAC Name]
2,6-Diméthyl-5-hepténal [French] [ACD/IUPAC Name]
203-427-2 [EINECS]
2389
5-Heptenal, 2,6-dimethyl- [ACD/Index Name]
Bergamal
Melon aldehyde
Melonal
More...

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

MFCD00006981 [DBID]
307963_ALDRICH [DBID]
AI3-33278 [DBID]
BRN 1745855 [DBID]
FEMA No. 2389 [DBID]
LS-2685 [DBID]
NSC 78450 [DBID]
NSC78450 [DBID]
W238902_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      pale yellow liquid with a melon-like odour Food and Agriculture Organization of the United Nations 2,6-Dimethylhept-5-en-1-al
    • Safety:

      26-37 Alfa Aesar 17773
      3 Alfa Aesar 17773
      36/37/38 Alfa Aesar 17773
      H226-H315-H319-H335 Alfa Aesar 17773
      Irritant/Air Sensitive SynQuest 2315-1-06
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 17773
      Warning Alfa Aesar 17773
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 17773
  • Gas Chromatography
    • Retention Index (Kovats):

      1025 (estimated with error: 45) NIST Spectra mainlib_285193
      1037.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 250 C; End time: 15 min; CAS no: 106729; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Rao, A.S.; Rajanikanth, B.; Seshadri, R., Volatile aroma components of Curcuma amada Roxb., J. Agric. Food Chem., 37(3), 1989, 740-743.) NIST Spectra nist ri
      1060 (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: 40 C; End T: 280 C; End time: 30 min; CAS no: 106729; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Avato, P.; Raffo, F.; Aldouri, N.A.; Vartanian, S.T., Essential oils of varthemia iphionoides from Jordan, Flavour Fragr. J., 19, 2004, 559-561.) NIST Spectra nist ri
      1056 (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: 180 C; CAS no: 106729; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Rao, Y.R.; Rout, P.K.; Jena, K.S.; Sahu, S.B., Composition of essential oil of citronella (Cymbopogon winterianus jowitt) grown in coastal Orissa, Fafai J., 2(4), 2000, 29-31.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1037 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 106729; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri
      1039 (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: 80 C; End T: 200 C; CAS no: 106729; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 106729; Active phase: OV-101; Data type: Normal alkane RI; Authors: Tamura, H.; Yang, R.-H.; Sugisawa, H., Aroma profiles of peel oils of acid citrus, ACS Sym. Ser., 525, 1993, 121-136., 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: 3 K/min; Start T: 80 C; End T: 210 C; CAS no: 106729; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nishimura, O., Identification of the characteristic odorants in fresh rhizomes of ginger (Zingiber officinale Roscoe) using aroma extract dilution analysis and modified multidimensional gas chromatography-mass spectroscopy, J. Agric. Food Chem., 43, 1995, 2941-2945., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106729; 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
      1036 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 106729; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yang, R., Volatile compounds in peel oil of Citrus sudachi, Food Sci. (Beijing), 22(3), 2001, 71-73., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 106729; Active phase: OV-101; Data type: Normal alkane RI; Authors: Tamura, H.; Yang, R.-H.; Sugisawa, H., Aroma profiles of peel oils of acid citrus, ACS Sym. Ser., 525, 1993, 121-136.) NIST Spectra nist ri
      1054 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; CAS no: 106729; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chagonda, L.S.; Chalchat, J.-C., The essential oil of wild and cultivated Hoslundia opposita Vahl. from Zimbabwe, Flavour Fragr. J., 20, 2005, 193-195.) NIST Spectra nist ri
      1053 (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: 60 C; End T: 240 C; CAS no: 106729; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chaverri, C.; Ciccio, J.F., Essential oil of trees of the genus Ocotea (Lauraceae) in Costa Rica. I. Ocotea brenesii, Rev. Biol. Trop., 53(3-4), 2005, 431-436.) NIST Spectra nist ri
      1389 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 106729; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Chida, M.; Sone, Y.; Tamura, H., Aroma characteristics of stored tobacco cut leaves analyzed by a high vacuum distillation and canister system, J. Agric. Food Chem., 52, 2004, 7918-7924.) NIST Spectra nist ri
      1358 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 106729; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 106729; 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
      1356 (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: 70 C; End T: 210 C; End time: 60 min; CAS no: 106729; Active phase: DB-Wax; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Mookdasanit, J.; Tamura, H.; Yoshizawa T.; Tokunaga T.; Nakanishi, K., Trace Volatile Compounds in Essential Oil of Citrus Sudachi by Means of Modified Solvent Extraction Method, Food Sci Technol. Res., 9(1), 2003, 54-61.) NIST Spectra nist ri
    • Retention Index (Linear):

      1036 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 106729; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yang, R.; Sugisawa, H.; Nakatani, H.; Tamura, H.; Takagi, N., Comparison of odor quality in peel oils of acid citrus, Nippon Shokuhin Kogyo Gakkaishi, 39(1), 1992, 16-24.) NIST Spectra nist ri
      1039 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 106729; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yang, R.; Sugisawa, H.; Nakatani, H.; Tamura, H.; Takagi, N., Comparison of odor quality in peel oils of acid citrus, Nippon Shokuhin Kogyo Gakkaishi, 39(1), 1992, 16-24.) NIST Spectra nist ri
      1044 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; CAS no: 106729; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Smadja, J.; Rondeau, P.; Sing, A.S.C., Volatile constituents of five Citrus Petitgrain essential oils from Reunion, Flavour Fragr. J., 20, 2005, 399-402.) NIST Spectra nist ri
      1315 (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: 60 C; End T: 200 C; End time: 10 min; CAS no: 106729; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Smadja, J.; Rondeau, P.; Sing, A.S.C., Volatile constituents of five Citrus Petitgrain essential oils from Reunion, Flavour Fragr. J., 20, 2005, 399-402.) NIST Spectra nist ri
      1330 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 225 C; End time: 80 min; CAS no: 106729; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Ho, C.-T., Gas chromatographic analysis of volatile components of ginger oil (Zingiber officinale Roscoe) extracted with liquid carbon dioxide, J. Agric. Food Chem., 36, 1988, 322-328.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 187.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 60.6±0.0 °C
Index of Refraction: 1.434
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.31
ACD/KOC (pH 5.5): 1210.28
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.31
ACD/KOC (pH 7.4): 1210.28
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 168.2±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.759  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  120.05 @ 99.8 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  212
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1609.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-004  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.606E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -1.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7619
   Biowin6 (MITI Non-Linear Model):   0.8877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5325
 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):  92 Pa (0.69 mm Hg)
  Log Koa (Koawin est  ): 4.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-008 
       Octanol/air (Koa) model:  1.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.61E-006 
       Octanol/air (Koa) model:  1.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8812 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.06
      Log Koc:  1.903 

 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 = 1.640 (BCF = 43.69)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.109  hours
    Half-Life from Model Lake :      144.1  hours   (6.005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.43  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.58  percent
    Total to Air:                9.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0837          0.496        1000       
   Water     20.8            360          1000       
   Soil      78.7            720          1000       
   Sediment  0.375           3.24e+003    0          
     Persistence Time: 393 hr




                    

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