ChemSpider 2D Image | coumaran | C8H8O

coumaran

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID21106522

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Featured data source



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

2,3-dihydro-1-benzo[b]furan
2,3-Dihydro-1-benzofuran [ACD/IUPAC Name]
2,3-Dihydro-1-benzofuran [German] [ACD/IUPAC Name]
2,3-Dihydro-1-benzofurane [French] [ACD/IUPAC Name]
2,3-dihydrobenzo[b]furan
2,3-Dihydrobenzofuran
207-817-3 [EINECS]
496-16-2 [RN]
99E861415L
Benzofuran, 2,3-dihydro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

183962_ALDRICH [DBID]
37281_FLUKA [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow liquid Novochemy [NC-30418]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30418]
      36/37/38 Novochemy [NC-30418]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11368
      GHS02; GHS07; GHS09 Novochemy [NC-30418]
      GHS07 Biosynth Q-100558
      H315; H319; H335 Biosynth Q-100558
      H332; H403 Novochemy [NC-30418]
      IRRITANT Matrix Scientific 074259
      Irritant SynQuest 2H10-1-Y1, 65060
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100558
      P332+P313; P305+P351+P338 Novochemy [NC-30418]
      R22 Novochemy [NC-30418]
      Warning Biosynth Q-100558
      Warning Novochemy [NC-30418]
    • Chemical Class:

      A member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. ChEBI CHEBI:87607
  • Gas Chromatography
    • Retention Index (Kovats):

      1036 (estimated with error: 68) NIST Spectra mainlib_229752, replib_109771
      1187 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 496162; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Wong, K.C.; Tie, D.Y., The Essential Oil of the Leaves of Murraya koenigii Spreng., J. Essent. Oil Res., 5, 1993, 371-374.) NIST Spectra nist ri
    • Retention Index (Lee):

      175.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 496162; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1207 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 496162; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Data type: Normal alkane RI; Authors: Dohou, N.; Yamni, K.; Badoc, A.; Tahrouch, S.; Idrissi Hassani, L.M.; Bessiere, J.-M., Composes volatils de Thymelaea lythroides, endemique, ibero-marocaine, Bull. Soc. Pharm. Bordeaux, 144, 2005, 63-70.) NIST Spectra nist ri
      1191 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 496162; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      1211 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 496162; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      1221 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; Start time: 5 min; CAS no: 496162; Active phase: Ultra 2; Carrier gas: Helium; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Byun, Y.; Shin, S., Analysis of compounds and activity of essential oil from Chrysanthemum zawadskii var. latilobum and C. indicum agaunst antibiotic-resistant pathogenic bacteria, Nat. Prod. Sci., 14(2), 2008, 138-142.) NIST Spectra nist ri
      1216 (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: 4 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 496162; Active phase: Elite-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L., Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy, Flavour Fragr. J., 22, 2007, 363-370.) NIST Spectra nist ri
      1237 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 496162; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
      1226 (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: 40 C; End T: 240 C; Start time: 2 min; CAS no: 496162; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: El-Sayed, A.M.; Heppelthwaite, V.J.; Manning, L.M.; Gibb, A.R.; Suckling, D.M., Volatile constituents of fermented sugar baits and their attraction to lepidopteran species, J. Agric. Food Chem., 53, 2005, 953-958., 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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 496162; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.), Revista CENIC Ciencias Quimicas, 33(3), 2002, 115-119.) NIST Spectra nist ri
      1224 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 496162; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of genipap (Genipa americana L.) fruit from Cuba, Flavour Fragr. J., 20, 2005, 583-586.) NIST Spectra nist ri
      2359.8 (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: 50 C; End T: 240 C; Start time: 2 min; CAS no: 496162; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Barrio, M.E.; Lliberia, J.Ll.; Comellas, L.; Broto-Puig, F., Pyrolysis-gas chromatography applied to the study of organic matter evolution in sewage sludge-amended soils using nitrogen-phosphorus, flame ionization and mass spectrometric detection, J. Chromatogr. A, 719, 1996, 131-139.) NIST Spectra nist ri
    • Retention Index (Linear):

      1188 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 280 C; CAS no: 496162; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Coen, M.; Engel, R.; Nahrstedt, A., Chavicol .beta.-D-glucoside, a phenylpropanoid heteroside, benzyl-.beta.-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis, Phytochemistry, 40(1), 1995, 149-155.) NIST Spectra nist ri
      1223 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 496162; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of tamarind (Tamarindus indica L.) grown in Cuba, J. Essent. Oil Res., 16, 2004, 318-320.) NIST Spectra nist ri
      1224 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 496162; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Marbot, R.; Rosado, A., Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba, Flavour Fragr. J., 17, 2002, 401-403.) NIST Spectra nist ri
      2389 (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: 230 C; CAS no: 496162; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 43, 1995, 1621-1625., 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: 230 C; CAS no: 496162; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 188.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 66.7±0.0 °C
Index of Refraction: 1.560
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.76
ACD/KOC (pH 5.5): 325.90
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.76
ACD/KOC (pH 7.4): 325.90
Polar Surface Area: 9 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 109.6±3.0 cm3

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