ChemSpider 2D Image | 3-acetylanisole | C9H10O2

3-acetylanisole

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID21111758

More details:

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

1-(3-Methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(3-Méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
209-573-3 [EINECS]
3-acetylanisole
3'-Methoxyacetophenone
3-Methoxyacetophenone
586-37-8 [RN]
Ethanone, 1-(3-methoxyphenyl)- [ACD/Index Name]
(3-methoxyphenyl)acetoaldehyde
More...

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

1K3UR56Z4N [DBID]
MFCD00008736 [DBID]
64701_FLUKA [DBID]
AI3-26011 [DBID]
CCRIS 4693 [DBID]
M9408_ALDRICH [DBID]
NCIOpen2_000067 [DBID]
NSC 65593 [DBID]
NSC65593 [DBID]
UNII:1K3UR56Z4N [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1218 (estimated with error: 89) NIST Spectra mainlib_118549, replib_249714, replib_117793, replib_229848

    • Retention Index (Normal Alkane):

      1282 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 586378; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Velasco-Negueruela, A.; Perez-Alonso, M.J.; Maqueda, J.; Sanz, J., Volatile oil constituents from different parts of Cachrys trifida L., J. Essent. Oil Res., 16, 2004, 347-349.) NIST Spectra nist ri
      1279 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 586378; 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
      1277 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 250 C; CAS no: 586378; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Perez de Paz, P.L.; Pala-Paul, J.; Sanz, J., Analysis by gas chromatography-mass spectrometry of the essential oil from the aerial parts of Pimpinella junoniae Ceb. & Ort., gathered in La Gomera, Canary Islands, Spain, J. Chromatogr. A, 1011, 2003, 241-244.) NIST Spectra nist ri
      1301 (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: 60 C; End T: 240 C; CAS no: 586378; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miyazawa, M.; Nishiguchi, T.; Yamafuji, C., Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey, Flavour Fragr. J., 20, 2005, 158-160.) NIST Spectra nist ri
      1296.6 (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: 586378; 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):

      1295 (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(5min) => 2C/min => 250C(15min) =>10C/min =>270C; CAS no: 586378; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Basile, A.; Senatore, F.; Gargano, R.; Sorbo, S.; Del Pezzo, M.; Lavitola, A.; Ritieni, A.; Bruno, M.; Spatuzzi, D.; Rigano, D.; Vuotto, M.L., Antibacterial and antioxidant activities in Sideritis italica (Miller) Greuter et Burdet essential oils, J. Ethnopharmacol., 107, 2006, 240-248.) NIST Spectra nist ri
      1298 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; End time: 2 min; Start time: 8 min; CAS no: 586378; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alonzo, G.; Bosco, S.F.D.; Palazzolo, E.; Saiano, F.; Tusa, N., Citrus somatic hybrid leaf essential oil, Flavour Fragr. J., 15, 2000, 258-262.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 91.2±13.4 °C
Index of Refraction: 1.504
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.54
ACD/KOC (pH 5.5): 236.52
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.54
ACD/KOC (pH 7.4): 236.52
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 145.0±3.0 cm3

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