ChemSpider 2D Image | 2642 | C11H18O2

2642

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID54999

More details:






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

1,6-Octadien-3-ol, 3,7-dimethyl-, formate [ACD/Index Name]
115-99-1 [RN]
204-120-6 [EINECS]
2642
3,7-Dimethyl-1,6-octadien-3-yl formate [ACD/IUPAC Name]
3,7-Dimethyl-1,6-octadien-3-ylformiat [German] [ACD/IUPAC Name]
3,7-Dimethylocta-1,6-dien-3-yl formate
Formiate de 3,7-diméthyl-1,6-octadién-3-yle [French] [ACD/IUPAC Name]
Linalool, formate
LINALYL FORMATE
More...

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

3V67WH3R5N [DBID]
UNII:3V67WH3R5N [DBID]
AI3-24241 [DBID]
FEMA No. 2642 [DBID]
NSC 46116 [DBID]
NSC46116 [DBID]
W264202_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1270 (estimated with error: 89) NIST Spectra mainlib_132445, replib_109382
      1207 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60C=>5C/min=>220C(5min)=>3C/min=>245C(5min); CAS no: 115991; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Syamasunder, K.V.; Khanuja, S.P.S., Essential oil composition of Cymbopogon martinii from different places in India, Flavour Fragr. J., 18, 2003, 312-315.) NIST Spectra nist ri
      1200 (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: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 115991; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Lal, R.K.; Tripathi, S.; Khan, M.; Syamasundar, K.V.; Srivastava, S.K., Erratum. Essential oil composition of genetically diverse stocks of Murraya koenigii from India, Flavour Fragr. J., 17, 2002, 404.) NIST Spectra nist ri
      1201.7 (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: 115991; 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
      1219 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (3min) =>5C/min =>160C (2min) => 10C/min =>280C (10min); CAS no: 115991; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Radulescu, V.; Chiliment, S.; Oprea, E., Capillary gas chromatography-mass spectrometry of volatile and semi-volatile compounds of Salvia officinalis, J. Chromatogr. A, 1027, 2004, 121-126.) NIST Spectra nist ri
      1177 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 115991; Active phase: Apiezon L; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1206 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115991; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115991; 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
      1170 (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: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 115991; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yamini, Y.; Sefidkon, F.; Pourmortazavi, S.M., Comparison of essential oil composition of Iranian fennel (Foeniculum vulgare) obtained by supercritical carbon dioxide extraction and hydrodistillation methods, Flavour Fragr. J., 17, 2002, 345-348.) NIST Spectra nist ri
      1199 (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: 250 C; End time: 10 min; CAS no: 115991; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zrira, S.; Elamrani, A.; Benjilali, B., Chemical composition of the essential oil of Pistacia lentiscus L. from Morocco - a seasonal variation, Flavour Fragr. J., 18, 2003, 475-480., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 115991; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1256 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 115991; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1239 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>3C/min =>240C =>10C/min =>300C; CAS no: 115991; Active phase: CBP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cheriti, A.; Saad, A.; Belboukhari, N.; Ghezali, S., The essential oil composition of Bubonium graveolens (Forssk.) Maire from the algerian Sahara, Flavour Fragr. J., 22, 2007, 286-288.) NIST Spectra nist ri
      1216 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 115991; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432.) NIST Spectra nist ri
      1579 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 115991; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Cai, J.; Lin, P.; Zhu, X.; Su, Q., Comparative analysis of clary sage (S. sclarea L.) oil volatiles by GC-FTIR and GC-MS, Food Chem., 99, 2006, 401-407.) NIST Spectra nist ri
      1570 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 115991; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 115991; 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
    • Retention Index (Linear):

      1206 (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: 2.5 K/min; Start T: 70 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 115991; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Combariza, M.Y.; Tirado, C.B.; Stashenko, E.; Shibamoto, T., Limonene concentration in lemon (Citrus volkameriana) peel oil as a function of ripeness, J. Hi. Res. Chromatogr., 17, 1994, 643-646.) NIST Spectra nist ri
      1579 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 115991; Active phase: CP-Wax 52CB; Carrier gas: H2; Phase thickness: 0.12 um; Data type: Linear RI; Authors: Chyau, C.-C.; Mau, J.-L.; Wu, C.-M., Characteristics of the steam-distilled oil and carbon dioxide extract of Zanthoxylum simulans and fruits, J. Agric. Food Chem., 44, 1996, 1096-1099.) NIST Spectra nist ri
      1553 (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: 150 C; End time: 20 min; Start time: 10 min; CAS no: 115991; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Combariza, M.Y.; Tirado, C.B.; Stashenko, E.; Shibamoto, T., Limonene concentration in lemon (Citrus volkameriana) peel oil as a function of ripeness, J. Hi. Res. Chromatogr., 17, 1994, 643-646.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 242.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 85.6±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.58
ACD/KOC (pH 5.5): 1952.48
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.58
ACD/KOC (pH 7.4): 1952.48
Polar Surface Area: 26 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 202.3±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  100-103 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  28.25
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -1.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6510
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7061
   Biowin6 (MITI Non-Linear Model):   0.7577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1929
 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):  24.5 Pa (0.184 mm Hg)
  Log Koa (Koawin est  ): 4.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-007 
       Octanol/air (Koa) model:  1.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-006 
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  1.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2011 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 7.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  335
      Log Koc:  2.525 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.656E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.418  days   
  Kb Half-Life at pH 7:      14.183  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.256 (BCF = 180.4)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.00238 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.71  hours
    Half-Life from Model Lake :      131.9  hours   (5.494 days)

 Removal In Wastewater Treatment:
    Total removal:              57.82  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    18.50  percent
    Total to Air:               39.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0597          0.494        1000       
   Water     11.5            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.86            8.1e+003     0          
     Persistence Time: 724 hr




                    

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