Product Name

  • Name

    Phenyl butyrate

  • EINECS 224-405-9
  • CAS No. 4346-18-3
  • Article Data47
  • CAS DataBase
  • Density 1.025 g/cm3
  • Solubility
  • Melting Point
  • Formula C10H12O2
  • Boiling Point 230.7 °C at 760 mmHg
  • Molecular Weight 164.204
  • Flash Point 90.3 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 4346-18-3 (Phenyl butyrate)
  • Hazard Symbols
  • Synonyms Butyricacid, phenyl ester (6CI,7CI,8CI);Phenyl butanoate;Phenyl butyrate;
  • PSA 26.30000
  • LogP 2.39210

Phenyl butyrate Specification

The cas register number of Phenyl butyrate is 4346-18-3. It also can be called as Butanoic acid, phenylester and the IUPAC Name about this chemical is phenyl butanoate.

Physical properties about Phenyl butyrate are: (1)ACD/LogP: 2.62; (2)ACD/LogD (pH 5.5): 2.62; (3)ACD/LogD (pH 7.4): 2.62; (4)ACD/BCF (pH 5.5): 57.5; (5)ACD/BCF (pH 7.4): 57.5; (6)ACD/KOC (pH 5.5): 632.66; (7)ACD/KOC (pH 7.4): 632.66; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3Å2; (11)Index of Refraction: 1.497; (12)Molar Refractivity: 46.85 cm3; (13)Molar Volume: 160 cm3; (14)Polarizability: 18.57x10-24cm3; (15)Surface Tension: 34.6 dyne/cm; (16)Enthalpy of Vaporization: 46.74 kJ/mol; (17)Boiling Point: 230.7 °C at 760 mmHg; (18)Vapour Pressure: 0.0648 mmHg at 25°C.

Preparation: this chemical can be prepared by butyryl chloride with phenol. This reaction will need reagent magnesium and benzene. The reaction temperature is 90 ℃.

Uses of Phenyl butyrate: it can be used to produce phenol and propene at temperature of 65 ℃. This reaction will need reagent Ni(cod)2, Ph3P and solvent various solvent(s) with reaction time of 50 hours. The yield is about 73%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccccc1)CCC
(2)InChI: InChI=1/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
(3)InChIKey: IGVPBCZDHMIOJH-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
(5)Std. InChIKey: IGVPBCZDHMIOJH-UHFFFAOYSA-N

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