ChemSpider 2D Image | dihydroactinidiolide | C11H16O2

dihydroactinidiolide

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID25323

More details:



Featured data source



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

(±)-(2,6,6,-Trimethyl-2-hydroxycyclohexylidene)acetic acid γ-lactone
(±)-dihydroactinidiolide
15356-74-8 [RN]
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- [ACD/Index Name]
239-390-4 [EINECS]
2-Hydroxy-2,6,6-trimethylcyclohexylideneacetic acid γ-lactone
4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-on [German] [ACD/IUPAC Name]
4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one [ACD/IUPAC Name]
4,4,7a-Triméthyl-5,6,7,7a-tétrahydro-1-benzofuran-2(4H)-one [French] [ACD/IUPAC Name]
5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
More...

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

BH8469LVA9 [DBID]
UNII:BH8469LVA9 [DBID]
CCRIS 4693 [DBID]
M2C1JT71RC [DBID]
NSC 357087 [DBID]
NSC357087 [DBID]
O3M4862R3R [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Clear, colourless liquid; musky or coumarin-like aroma Food and Agriculture Organization of the United Nations 5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
      Off white solid Novochemy [NC-22227]
      Off-White Powder Novochemy [NC-22227]
      off-white solid Novochemy [NC-22227]
    • Safety:

      20/21/36/37/39 Novochemy [NC-22227]
      36/37/38 Novochemy [NC-22227]
      GHS07; GHS09 Novochemy [NC-22227]
      H332; H403 Novochemy [NC-22227]
      P309+P311; P211; P242 Novochemy [NC-22227]
      R52/53 Novochemy [NC-22227]
      Warning Novochemy [NC-22227]
  • Gas Chromatography
    • Retention Index (Kovats):

      1426 (estimated with error: 47) NIST Spectra mainlib_7400, mainlib_108912, replib_281262, replib_22196
    • Retention Index (Normal Alkane):

      1479 (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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 15356748; Active phase: DB-1; Data type: Normal alkane RI; Authors: Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 31, 1983, 1167-1170.) NIST Spectra nist ri
      1538 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min =>120C =>10C/min =>250C (5min); CAS no: 15356748; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Gimeno, O.; Astiasaran, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 34, 2001, 67-75.) NIST Spectra nist ri
      1537 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 120C => 10C/min =>250C (5min); CAS no: 15356748; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Astiasaran, I.; Bello, J., Influence of the simultaneous addition of the protease flavourzyme and the lipase novozyme 677BG on dry fermented sausage compounds extracted by SDE and analyzed by GC-MS, J. Agric. Food Chem., 48, 2000, 2395-2400.) NIST Spectra nist ri
      2329 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; CAS no: 15356748; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      2332 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 15356748; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
    • Retention Index (Linear):

      2325 (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: 50 C; End T: 230 C; CAS no: 15356748; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 43, 1995, 1621-1625., 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: 50 C; End T: 230 C; CAS no: 15356748; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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: 296.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 120.2±16.1 °C
Index of Refraction: 1.504
Molar Refractivity: 50.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.91
ACD/KOC (pH 5.5): 807.93
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.91
ACD/KOC (pH 7.4): 807.93
Polar Surface Area: 26 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 34.8±5.0 dyne/cm
Molar Volume: 170.3±5.0 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00177  (Modified Grain method)
    Subcooled liquid VP: 0.00416 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):  600.6
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.990E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -2.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4681
   Biowin2 (Non-Linear Model)     :   0.7469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7215
   Biowin6 (MITI Non-Linear Model):   0.7962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3328
 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):  0.555 Pa (0.00416 mm Hg)
  Log Koa (Koawin est  ): 4.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-006 
       Octanol/air (Koa) model:  6.58E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000195 
       Mackay model           :  0.000433 
       Octanol/air (Koa) model:  5.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1560 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.651 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.2
      Log Koc:  2.473 

 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 = 1.068 (BCF = 11.7)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000182 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.689  hours
    Half-Life from Model Lake :      174.6  hours   (7.277 days)

 Removal In Wastewater Treatment:
    Total removal:              10.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                8.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            6.98         1000       
   Water     25              900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 535 hr




                    

Click to predict properties on the Chemicalize site






Advertisement