ChemSpider 2D Image | Linalool | C10H18O

Linalool

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID13849981

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Featured data source



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

(±)-Linalool
(±)-Linalool
1,6-Octadien-3-ol, 3,7-dimethyl- [ACD/Index Name]
245-083-6 [EINECS]
3,7-Dimethyl-1,6-octadien-3-ol [ACD/IUPAC Name]
3,7-Dimethyl-1,6-octadien-3-ol [German] [ACD/IUPAC Name]
3,7-Diméthyl-1,6-octadién-3-ol [French] [ACD/IUPAC Name]
3,7-Dimethylocta-1,6-dien-3-ol
78-70-6 [RN]
allo-Ocimenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:17580 [DBID]
62140_FLUKA [DBID]
L2602_ALDRICH [DBID]
MFCD00008906 [DBID]
NSC 3789 [DBID]
W263508_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a pleasant, floral odour Food and Agriculture Organization of the United Nations 3,7-Dimethylocta-1,6-dien-3-ol
      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2790 mg kg-1, SKN-RAT LD50 5610 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23-26-37-60 Alfa Aesar A14424
      26-37 Alfa Aesar A14424
      36/37/38 Alfa Aesar A14424
      GHS07 Biosynth Q-201306
      H315; H319; H335 Biosynth Q-201306
      H315-H319-H335 Alfa Aesar A14424
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201306
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14424
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14424
      Warning Biosynth Q-201306
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14424
  • Gas Chromatography
    • Retention Index (Kovats):

      1082 (estimated with error: 41) NIST Spectra mainlib_352637, replib_191875, replib_43962, replib_374223
    • Retention Index (Normal Alkane):

      1549 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 126909; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
    • Retention Index (Linear):

      1100 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min)=>40C/min=>50C(2min)=>6C/min=>180C=>10C/min=>230C(10min); CAS no: 126909; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hinterholzer, A.; Schieberie, P., Identification of the most odour-active volatiles in fresh, hand-extracted juice of valencia late oranges by odour dilution techniques, Flavour Fragr. J., 13, 1998, 49-55., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; Start time: 1 min; CAS no: 126909; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zeller, A.; Rychlik, M., Character impact odorants of fennel fruits and fennel tea, J. Agric. Food Chem., 54, 2006, 3686-3692.) NIST Spectra nist ri
      1526 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; Start time: 1 min; CAS no: 126909; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zeller, A.; Rychlik, M., Character impact odorants of fennel fruits and fennel tea, J. Agric. Food Chem., 54, 2006, 3686-3692.) 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: 198.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.6±6.0 kJ/mol
Flash Point: 76.1±0.0 °C
Index of Refraction: 1.463
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 184.88
ACD/KOC (pH 5.5): 1459.67
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.88
ACD/KOC (pH 7.4): 1459.67
Polar Surface Area: 20 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 179.7±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) =  3.38
    Log Kow (Exper. database match) =  2.97
       Exper. Ref:  Li,J & Perdue,EM (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0832  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  198 deg C
    VP  (exp database):  1.60E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  683.7
       log Kow used: 2.97 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1590 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  709.26 mg/L
    Wat Sol (Exper. database match) =  1590.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.15E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (exp database)
  Log Kaw used:  -3.056  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4457
   Biowin6 (MITI Non-Linear Model):   0.3782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0210
 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):  21.3 Pa (0.16 mm Hg)
  Log Koa (Koawin est  ): 6.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-007 
       Octanol/air (Koa) model:  2.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  2.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6431 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 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): 8.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.32
      Log Koc:  1.751 

 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 = 1.587 (BCF = 38.63)
       log Kow used: 2.97 (expkow database)

 Volatilization from Water:
    Henry LC:  2.15E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      35.09  hours   (1.462 days)
    Half-Life from Model Lake :      486.9  hours   (20.29 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.28  percent
    Total to Air:                1.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0258          0.457        1000       
   Water     18.6            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.396           8.1e+003     0          
     Persistence Time: 966 hr




                    

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