ChemSpider 2D Image | 3,4-Dimethoxyacetophenone | C10H12O3

3,4-Dimethoxyacetophenone

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID21168556

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

1-(3,4-Dimethoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)ethanone [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)éthanone [French] [ACD/IUPAC Name]
3',4'-dimethoxyacetophenone
3,4-Dimethoxyacetophenone
Ethanone, 1-(3,4-dimethoxyphenyl)- [ACD/Index Name]
,4′
1-(3,4-dimethoxyphenyl)ethan-1-one
1-(3,4-DIMETHOXYPHENYL)-ETHANO
1-(3,4-Dimethoxyphenyl)-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

156639_ALDRICH [DBID]
38558_FLUKA [DBID]
AI3-11163 [DBID]
AQ-917/40710349 [DBID]
MFCD00008737 [DBID]
NSC 16944 [DBID]
NSC 18708 [DBID]
NSC16944 [DBID]
NSC18708 [DBID]
W510424_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1407 (estimated with error: 89) NIST Spectra mainlib_352839, replib_156042, replib_235131, replib_7452
    • Retention Index (Normal Alkane):

      1532 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1131620; 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
      1515 (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: 1131620; 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
      1520 (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: 1131620; 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
      1564 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 1131620; Active phase: Optima-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Jacquemond-Collet, I.; Bessiere, J.-M.; Hannedouche, S.; Bertrand, C.; Fouraste, I.; Moulis, C., Identification of the alkaloids of Galipea officinalis by gas chromatography-mass spectrometry, Phytochem. Anal., 12, 2001, 312-319.) NIST Spectra nist ri
      2393 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1131620; 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
    • Retention Index (Linear):

      1573 (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: 1131620; 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., 2008.) 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: 287.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 113.4±8.2 °C
Index of Refraction: 1.499
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.39
ACD/KOC (pH 5.5): 185.88
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.39
ACD/KOC (pH 7.4): 185.88
Polar Surface Area: 36 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 169.0±3.0 cm3

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