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Hexanoic acid,1-methylethyl ester

  • Name Hexanoic acid,1-methylethyl ester
  • EINECS219-000-9
  • CAS No. 2311-46-8
  • Density0.874 g/cm3
  • PSA26.30000
  • LogP2.51830
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC9H18O2
  • Boiling Point176.5 °C at 760 mmHg
  • Molecular Weight158.241
  • Flash Point59.4 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesR11; R36/37/38; R65
  • Molecular Structure
    Molecular Structure of 2311-46-8 (N-CAPROIC ACID ISOPROPYL ESTER)
  • Hazard SymbolsF,Xn
  • SynonymsF,Xn
  • Article Data13

Hexanoic acid,1-methylethyl ester Specification

The Hexanoic acid,1-methylethyl ester, with the CAS registry number of 2311-46-8, is also known as Hexanoicacidisopropylester. Its EINECS registry number is 219-000-9. This chemical's molecular formula is C9H18O2 and molecular weight is 158.24. What's more, its IUPAC name is Propan-2-yl hexanoate. This chemical is prepared by reaction of Hexanoic acid with Isopropanol. In addition, it used as spice.

Physical properties about the Hexanoic acid,1-methylethyl ester are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 154.05; (6)ACD/BCF (pH 7.4): 154.05; (7)ACD/KOC (pH 5.5): 1280.97; (8)ACD/KOC (pH 7.4): 1280.97; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 45.47 cm3; (15)Molar Volume: 180.9 cm3; (16)Surface Tension: 26.9 dyne/cm; (17)Density: 0.874 g/cm3; (18)Flash Point: 59.4 °C; (19)Enthalpy of Vaporization: 41.28 kJ/mol; (20)Boiling Point: 176.5 °C at 760 mmHg; (21)Vapour Pressure: 1.09 mmHg at 25 °C.

Preparation: This chemical is prepared by reaction of Propan-2-ol with Hexanoic acid. The reaction needs reagent Chlorotrimethylsilane and solvent Diethyl ether. The reaction time is 1 h. The yield is about 90 %.



You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)C)CCCCC
(2) InChI: InChI=1/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
(3) InChIKey: JSHDAORXSNJOBA-UHFFFAOYAB

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