ChemSpider 2D Image | 3926 | C10H18O2

3926

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID4509341
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hexen-1-yl butyrate [ACD/IUPAC Name]
(2E)-2-Hexen-1-ylbutyrat [German] [ACD/IUPAC Name]
(2E)-2-Hexenyl butyrate
(2E)-hex-2-en-1-yl butanoate
(2E)-Hex-2-en-1-yl butyrate
258-515-3 [EINECS]
2-HEXENYL BUTYRATE, (2E)-
3926
53398-83-7 [RN]
Butanoic acid, (2E)-2-hexen-1-yl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z60BMY964J [DBID]
AI3-35967 [DBID]
UNII:Z60BMY964J [DBID]
UNII-Z60BMY964J [DBID]
W392618_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1191 (estimated with error: 47) NIST Spectra mainlib_232362, replib_249459, replib_374034
      1153 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 53398837; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri
      1180 (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: 3 K/min; Start T: 50 C; End T: 280 C; End time: 25 min; Start time: 5 min; CAS no: 53398837; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mahmood, U.; Kaul, V.K.; Acharya, R., Volatile constituents of Capillipedium parviflorum, Phytochemistry, 65, 2004, 2163-2166.) NIST Spectra nist ri
      1461 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 190 C; End time: 5 min; CAS no: 53398837; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mahmood, U.; Kaul, V.K.; Acharya, R., Volatile constituents of Capillipedium parviflorum, Phytochemistry, 65, 2004, 2163-2166.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1180 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 53398837; 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
      1194 (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: 2 K/min; Start T: 40 C; End T: 230 C; CAS no: 53398837; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Scrivanti, L.R.; Anton, A.M.; Zygadlo, J.A., Essential oil conposition of Bothriochloa Kuntze (Poaceae) from South America and their chemotaxonomy, Biochem. Systematics Ecol., 37, 2009, 206-213.) NIST Spectra nist ri
      1195 (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: 10 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 53398837; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yasuda, T.; Shigehisa, S.; Yuasa, K.; Okutani-Akamatsu, Y.; Teramoto, N.; Watanabe, T.; Mochizuki, F., Sex attactant pheromone of the sorghum plant bug Stenotus rubrovittatus (Natsumura) (Heteroptera: Miridae), Appl. Entomol. Zool., 43(2), 2008, 219-226., 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: 60 C; End T: 220 C; Start time: 10 min; CAS no: 53398837; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Campeol, E.; Flamini, G.; Chericoni, S.; Catalano, S.; Cremonini, R., Volatile compounds from three cultivars of Olea europaea from Italy, J. Agric. Food Chem., 49, 2001, 5409-5411.) NIST Spectra nist ri
      1476 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 240 C; End time: 5 min; Start time: 2 min; CAS no: 53398837; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yasuda, T.; Shigehisa, S.; Yuasa, K.; Okutani-Akamatsu, Y.; Teramoto, N.; Watanabe, T.; Mochizuki, F., Sex attactant pheromone of the sorghum plant bug Stenotus rubrovittatus (Natsumura) (Heteroptera: Miridae), Appl. Entomol. Zool., 43(2), 2008, 219-226.) NIST Spectra nist ri
      1461 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 53398837; 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
      1463 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=>4C/min=>220C(10min)=>1C/min=>240C; CAS no: 53398837; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Demirci, F.; Baser, K.H.C., Composition of the essential oil of Cotinus coggygria Scop. from Turkey, Flavour Fragr. J., 18, 2003, 43-44.) NIST Spectra nist ri
      1475 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 25 min; Start time: 5 min; CAS no: 53398837; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dregus, M.; Engel, K.-H., Volatile constituents of uncooked Rhubarb (Rheum rhabarbarum L.) stalks, J. Agric. Food Chem., 51, 2003, 6530-6536.) NIST Spectra nist ri
    • Retention Index (Linear):

      1177 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 24 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 53398837; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Nath, S.C.; Sarma, K.K.; Vajezikova, I.; Leclercq, P.A., Comparison of volatile inflorescence oils and taxonomy of certain Cymbopogon taxa described as Cymbopogon flexuosus (Nees ex Steud.) Wats., Biochem. Syst. Ecol., 30, 2002, 151-162.) NIST Spectra nist ri
      1193 (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: 60 C; End T: 220 C; Start time: 10 min; CAS no: 53398837; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Luigi Cioni, P.; Morelli, I., Short communication. Use of solid-phase micro-extraction as a sampling technique in the determination of volatiles emitted by flowers, isolated flower parts and pollen, J. Chromatogr. A, 998, 2003, 229-233.) NIST Spectra nist ri
      1195 (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: 3 K/min; Start T: 45 C; End T: 300 C; End time: 10 min; Start time: 6 min; CAS no: 53398837; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Zappia, G.; Cotroneo, A.; Bonaccorsi, I.; Chowdhury, J.U.; Yusuf, M.; Dugo, G., Studies on the essential oil-bearing plants of Bangladesh. Part VIII. Composition of some Ocimum oils O. basilicum L. var. purpurascens; O. sanctum L. green; O. sanctum L. purple; O. americanum L., citral type; O. americanum L., camphor type, Flavour Fragr. J., 17, 2002, 335-340.) NIST Spectra nist ri
      1198 (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: 3 K/min; Start T: 40 C; End T: 280 C; Start time: 4 min; CAS no: 53398837; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J., Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 890, 2000, 313-319.) NIST Spectra nist ri
      1191 (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: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 53398837; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Gomez, E.; Ledbetter, C.A.; Hartsell, P.L., Volatile compounds in apricot, plum, and their interspecific hybrids, J. Agric. Food Chem., 41(10), 1993, 1669-1676.) NIST Spectra nist ri
      1466 (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: 230 C; Start time: 4 min; CAS no: 53398837; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J., Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 890, 2000, 313-319.) NIST Spectra nist ri
      1485 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 220 C; End time: 30 min; Start time: 1 min; CAS no: 53398837; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Christensen, L.P.; Jakobsen, H.B.; Kristiansen, K.; Moller, J., Volatiles emitted from flowers of .gamma.-radiated and nonradiated Jasminum polyanthum Franch. in Situ, J. Agric. Food Chem., 45, 1997, 2199-2203.) NIST Spectra nist ri
      1461 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 53398837; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) NIST Spectra nist ri
      1463 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 53398837; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) 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: 216.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 78.8±17.1 °C
Index of Refraction: 1.440
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.85
ACD/KOC (pH 5.5): 1327.09
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.85
ACD/KOC (pH 7.4): 1327.09
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 190.7±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.156  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  52.1
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-003  atm-m3/mole
   Group Method:   7.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.707E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9491
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2615  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8097
   Biowin6 (MITI Non-Linear Model):   0.9089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5140
 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):  19.2 Pa (0.144 mm Hg)
  Log Koa (Koawin est  ): 4.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-007 
       Octanol/air (Koa) model:  2.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-006 
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  1.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0316 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.6316 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.069 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.843 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.069 (BCF = 117.2)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.342  hours
    Half-Life from Model Lake :        135  hours   (5.623 days)

 Removal In Wastewater Treatment:
    Total removal:              34.77  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    13.67  percent
    Total to Air:               20.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.36            1.4          1000       
   Water     21.8            208          1000       
   Soil      77.1            416          1000       
   Sediment  0.793           1.87e+003    0          
     Persistence Time: 247 hr




                    

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