ChemSpider 2D Image | Hydroconiferyl Alcohol | C10H14O3

Hydroconiferyl Alcohol

  • Molecular FormulaC10H14O3
  • Average mass182.216 Da
  • Monoisotopic mass182.094299 Da
  • ChemSpider ID15941

More details:

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

1-Propanol, 3-(4-hydroxy-3-methoxyphenyl)-
2305-13-7 [RN]
3-(4-HYDROXY-3-METHOXYPHENYL)-1-PROPANOL
4-(3-Hydroxypropyl)-2-methoxyphenol [ACD/IUPAC Name]
4-(3-Hydroxypropyl)-2-methoxyphenol [German] [ACD/IUPAC Name]
4-(3-Hydroxypropyl)-2-méthoxyphénol [French] [ACD/IUPAC Name]
Benzenepropanol, 4-hydroxy-3-methoxy- [ACD/Index Name]
dihydroconiferyl alcohol
Hydroconiferyl Alcohol
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
More...

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

bmse000585 [DBID]
C10448 [DBID]
NSC 4591 [DBID]
NSC4591 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4559, CHEBI:4559

    • Compound Source:

      Anacardium occidentale PlantCyc CPD-94
      Arabidopsis halleri PlantCyc CPD-94
      Arabidopsis lyrata PlantCyc CPD-94
      Arabidopsis thaliana col PlantCyc CPD-94
      Boechera stricta PlantCyc CPD-94
      Brassica napus PlantCyc CPD-94
      Brassica oleracea var. capitata PlantCyc CPD-94
      Brassica oleracea var. oleracea PlantCyc CPD-94
      Brassica rapa FPsc PlantCyc CPD-94
      Brassica rapa subsp. pekinensis PlantCyc CPD-94
      Capsella rubella PlantCyc CPD-94
      Carica papaya PlantCyc CPD-94
      Cicer arietinum PlantCyc CPD-94
      Citrus clementina PlantCyc CPD-94
      Citrus sinensis PlantCyc CPD-94
      Cucumis sativus PlantCyc CPD-94
      dihydroconiferyl alcohol biosynthesis PlantCyc CPD-94
      Eucalyptus grandis PlantCyc CPD-94
      Eutrema salsugineum PlantCyc CPD-94
      Glycine max PlantCyc CPD-94
      Gossypium raimondii PlantCyc CPD-94
      Kalanchoe fedtschenkoi PlantCyc CPD-94
      Linum usitatissimum PlantCyc CPD-94
      Lotus japonicus PlantCyc CPD-94
      Malus domestica PlantCyc CPD-94
      Medicago truncatula PlantCyc CPD-94
      monolignol glucosides biosynthesis PlantCyc CPD-94
      Phaseolus vulgaris PlantCyc CPD-94
      Prunus persica PlantCyc CPD-94
      Rosa chinensis PlantCyc CPD-94
      Rosa multiflora PlantCyc CPD-94
      Thellungiella parvula PlantCyc CPD-94
      Theobroma cacao PlantCyc CPD-94
      Trifolium pratense PlantCyc CPD-94

    • Bio Activity:

      dihydroconiferyl aldehyde + NADPH + H+ -> dihydroconiferyl alcohol + NADP+ PlantCyc CPD-94
      UDP-alpha-D-glucose + dihydroconiferyl alcohol -> dihydroconiferyl alcohol glucoside + UDP + H+ PlantCyc CPD-94
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1597 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 2305137; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kjallstrand, J.; Ramnas, O.; Petersson, G., Gas chromatographic and mass spectrometric analysis of 36 lignin-related methoxyphenols from uncontrolled combustion of wood, J. Chromatogr. A, 824, 1998, 205-210.) NIST Spectra nist ri
      1599.9 (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: 275 C; Start time: 2 min; CAS no: 2305137; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
      1641.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 2305137; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri

    • Retention Index (Linear):

      2980 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 2305137; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Aubert, C.; Gunata; Ambid, C.; Baumes, R., Changes in physicochemical characteristics and volatile constituents of yellow- and white-fleshed nectarines during maturation and artificial ripening, J. Agric. Food Chem., 51, 2003, 3083-3091., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 2305137; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Aubert, C.; Ambid, C.; Baumes, R.; Gunata, Z., Investigation of bound aroma constituents of yellow-fleshed nectarines (Prunus persica L. Cv. Springbright). Changes in bound aroma profile during maturation, J. Agric. Food Chem., 51, 2003, 6280-6286.) NIST Spectra nist ri
      2970 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C (8min) => 3C/min => 180C => 20C/min => 230C; CAS no: 2305137; Active phase: Carbowax 20M; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boido, E.; Lloret, A.; Medina, K.; Farina, L.; Carrau, f.; Versini, G.; Dellacassa, E., Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay, J. Agric. Food Chem., 51, 2003, 5408-5413., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 2305137; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Razungles, A.R.; Baumes, R.L., The aroma of Muscat of Frontignan grapes: effect of the light environment of vine or bunch on volatiles and glycoconjugates, J. Sci. Food Agric., 80, 2000, 2012-2020.) NIST Spectra nist ri
      2969 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 2305137; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Baumes, R.L.; Razungles, A.J., Effects of vine or bunch shading on the glycosylated flavor precursors in grapes of Vitis vinifera L. Cv. Syrah, J. Agric. Food Chem., 48, 2000, 1290-1297., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 2305137; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Wirth, J.; Guo, W.; Baumes, R.; Gunata, Z., Volatile compounds released by enzymatic hydrolysis of glycoconjugates of leaves and grape berries from Vitis vinifera muscat of Alexandria and Shiraz cultivars, J. Agric. Food Chem., 49, 2001, 2917-2923.) NIST Spectra nist ri
      2941 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 2305137; Active phase: CP-Wax 58CB; Carrier gas: He; Phase thickness: 0.22 um; Data type: Linear RI; Authors: Pabst, A.; Barron, D.; Etievant, P.; Schreier, P., Studies on the enzymatic hydrolysis of bound aroma constituents from raspberry fruit pulp, J. Agric. Food Chem., 39(1), 1991, 173-175.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.3±23.7 °C
Index of Refraction: 1.550
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.61
ACD/KOC (pH 5.5): 87.25
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.60
ACD/KOC (pH 7.4): 87.09
Polar Surface Area: 50 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 158.7±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    MP  (exp database):  65 deg C
    Subcooled liquid VP: 3.34E-005 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):  1.103e+004
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-012  atm-m3/mole
   Group Method:   1.44E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.065E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -10.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1219
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8799  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6588
   Biowin6 (MITI Non-Linear Model):   0.7676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7919
 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):  0.00445 Pa (3.34E-005 mm Hg)
  Log Koa (Koawin est  ): 11.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.064 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4781 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.7
      Log Koc:  1.797 

 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 = -0.270 (BCF = 0.5368)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.488E+007  hours   (2.287E+006 days)
    Half-Life from Model Lake : 5.987E+008  hours   (2.495E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00031         5.77         1000       
   Water     30.4            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 641 hr

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