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dihydroactinidiolide

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

More details:

Featured data source

Names and Synonyms
Database ID(s)

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]

17092-92-1 [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]

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 data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  71-72 °C / 40 mmHg FooDB FDB013899, FDB013900
- Experimental Boiling Point:
  
  90 °C Food and Agriculture Organization of the United Nations 5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
- Experimental Optical Rotation:
  
  22 FooDB FDB013899, FDB013900
- Experimental Refraction Index:
  
  1.499-1.505 Food and Agriculture Organization of the United Nations 5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone

Miscellaneous

Appearance:

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):

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

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

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dihydroactinidiolide

More details:

Experimental Melting Point:

Experimental Boiling Point:

Experimental Optical Rotation:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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