ChemSpider 2D Image | Nerolic acid | C10H16O2

Nerolic acid

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID4472008
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3,7-Dimethyl-2,6-octadienoic acid [ACD/IUPAC Name]
(2Z)-3,7-Dimethyl-2,6-octadiensäure [German] [ACD/IUPAC Name]
(Z)-3,7-Dimethyl-2,6-octadienoic acid
2,6-Octadienoic acid, 3,7-dimethyl-, (2Z)- [ACD/Index Name]
4613-38-1 [RN]
6K8MFD7K03
Acide (2Z)-3,7-diméthyl-2,6-octadiénoïque [French] [ACD/IUPAC Name]
NERANIC ACID
Neric acid
Nerolic acid [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

427764_ALDRICH [DBID]
48813_FLUKA [DBID]
AI3-12136 [DBID]
AIDS228053 [DBID]
AIDS-228053 [DBID]
BRN 1763804 [DBID]
LMFA01030440 [DBID]
MLS000516004 [DBID]
NSC 229335 [DBID]
NSC229335 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1299 (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: 4613381; 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
      1316 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; CAS no: 4613381; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G 60-80mesh DMCS; Data type: Normal alkane RI; Authors: Swigar, A.A.; Silverstein, R.M., Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130., 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: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 4613381; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68.) NIST Spectra nist ri
      1340 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 3 min; CAS no: 4613381; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Ouamba, J.-M.; Ouabonzi, A.; Ekouya, A.; Bessiere, J.-M.; Menut, C.; Abena, A.A.; Banzouzi, J.-T., Volatile constituents of the essential oil leaf of Lantana salvifolia Jacq. (Verbenaceae), Flavour Fragr. J., 21, 2006, 158-161.) NIST Spectra nist ri
      1347 (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: 5 K/min; Start T: 80 C; End T: 250 C; End time: 9 min; Start time: 2 min; CAS no: 4613381; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Watanabe Y.; Mihara R.; Mitsunaga T.; Yoshimura T., Termite repellent sesquiterpenoids from Callitris glaucophylla heartwood, J. Wood Sci., 51(5), 2005, 514-519.) NIST Spectra nist ri
      1374 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 270 C; CAS no: 4613381; Active phase: BP-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Doimo, L., Iso-citrals and iso-geraniols in lemon-myrtle (Backhousia citriodora F. Muell.) essential oils, J. Essent. Oil Res., 13(4), 2001, 236-237.) NIST Spectra nist ri
      2366 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (3 min) ^ 10 0C/min -> 90 0C ^ 2 0C/min -> 230 0C (37 min); CAS no: 4613381; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Loscos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Fate of grape flavor precursors during storage on yeast lees, J. Agric. Food Chem., 57(12), 2009, 5468-5479., 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: 40 C; End T: 230 C; End time: 100 min; Start time: 5 min; CAS no: 4613381; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
      2294 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 30 min; CAS no: 4613381; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Joichi, A.; Yomogida, K.; Awano, K.; Ueda, Y., Volatile components of tea-scented modern roses and ancient Chinese roses, Flavour Fragr. J., 20, 2005, 152-157.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 295.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.9±6.0 kJ/mol
Flash Point: 201.1±12.4 °C
Index of Refraction: 1.480
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 39.84
ACD/KOC (pH 5.5): 339.61
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.14
Polar Surface Area: 37 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 175.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0154  (Modified Grain method)
    BP  (exp database):  250 deg C
    Subcooled liquid VP: 0.0266 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):  108.2
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.66 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-006  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.151E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -3.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7401
   Biowin2 (Non-Linear Model)     :   0.7795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5052
   Biowin6 (MITI Non-Linear Model):   0.4447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6891
 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):  3.55 Pa (0.0266 mm Hg)
  Log Koa (Koawin est  ): 7.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-007 
       Octanol/air (Koa) model:  9.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-005 
       Mackay model           :  6.77E-005 
       Octanol/air (Koa) model:  0.000792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5406 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.16
      Log Koc:  1.807 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2900  hours   (120.8 days)
    Half-Life from Model Lake : 3.174E+004  hours   (1323 days)

 Removal In Wastewater Treatment:
    Total removal:              18.45  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0442          0.434        1000       
   Water     24.4            360          1000       
   Soil      74              720          1000       
   Sediment  1.63            3.24e+003    0          
     Persistence Time: 468 hr




                    

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