ChemSpider 2D Image | Methyl 3,4-dimethoxybenzoate | C10H12O4

Methyl 3,4-dimethoxybenzoate

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID21159598

More details:






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

3,4-Diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
Methyl-3,4-dimethoxybenzolcarboxylat
[2150-38-1]
1189921-34-3 [RN]
2150-38-1 [RN]
'2150-38-1
218-424-1 [EINECS]
More...

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

197955_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20619]
    • Safety:

      20/21/22 Novochemy [NC-20619]
      20/21/36/37/39 Novochemy [NC-20619]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23568
      GHS07; GHS09 Novochemy [NC-20619]
      H332; H403 Novochemy [NC-20619]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-20619]
      Warning Novochemy [NC-20619]
      Xn Novochemy [NC-20619]
  • Gas Chromatography
    • Retention Index (Kovats):

      1439 (estimated with error: 89) NIST Spectra mainlib_229149, replib_194340, replib_333907, replib_107408
    • Retention Index (Normal Alkane):

      1537 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 30 0C (4 min) ^ 6 K/min -> 200 0C ^ 15 K/min -> 250 0C (20 min); CAS no: 2150381; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rowland, C.Y.; Blackman, A.J.; D'Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 43, 1995, 753-763.) NIST Spectra nist ri
      1543 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2150381; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marlatt, C.; Ho, C.-T.; Chien, M., Studies of aroma constituents bound as glycosides in tomato, J. Agric. Food Chem., 40, 1992, 249-252.) NIST Spectra nist ri
      1548 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 2150381; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri
      1592 (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: 290 C; CAS no: 2150381; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Camara, C.A.G.; Shepherd, S.L.K.; Joaquim, D.R.G., Analise quimnica da cultura de tecidos do hibrido Clusia paralicola X Clusia weddelliana, Revista Brasileira de Farmacognosia, 12, 2002, 26-28.) NIST Spectra nist ri
      1548.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 2150381; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
    • Retention Index (Linear):

      1547 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 75 min; Start time: 2 min; CAS no: 2150381; Active phase: BP-1; Carrier gas: H2; Data type: Linear RI; Authors: Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K., Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey, J. Agric. Food Chem., 37, 1989, 1217-1221.) NIST Spectra nist ri
      1520 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 2150381; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 36, 1988, 453-460.) NIST Spectra nist ri
      1599 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 2150381; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 284.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 122.2±21.8 °C
Index of Refraction: 1.498
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.26
ACD/KOC (pH 5.5): 233.23
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.26
ACD/KOC (pH 7.4): 233.23
Polar Surface Area: 45 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 175.3±3.0 cm3

Click to predict properties on the Chemicalize site






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