Product Name

  • Name

    Isoamyl cinnamate

  • EINECS 231-931-2
  • CAS No. 7779-65-9
  • Article Data2
  • CAS DataBase
  • Density 1.007 g/cm3
  • Solubility soluble in water
  • Melting Point
  • Formula C14H18O2
  • Boiling Point 313.167 °C at 760 mmHg
  • Molecular Weight 218.296
  • Flash Point 165.237 °C
  • Transport Information
  • Appearance pale yellow liquid with an iridescent sheen
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 7779-65-9 (Isoamyl cinnamate)
  • Hazard Symbols
  • Synonyms Cinnamicacid, isopentyl ester (8CI);Isopentyl alcohol, cinnamate (8CI);Isopentyl 3-phenyl propenoate;3-Phenyl-2-propenoic acid 3-methylbutyl ester;Isopentyl beta-phenylacrylate;Cinnamic acid, isopentyl ester;3-Methylbutyl 3-phenyl-2-propenoate;
  • PSA 26.30000
  • LogP 3.28910

Isoamyl cinnamate Specification

The Isoamyl cinnamate, with the CAS registry number 7779-65-9, is also known as Isopentyl 3-phenyl propenoate. Its EINECS number is 231-931-2. This chemical's molecular formula is C14H18O2 and molecular weight is 218.29. What's more, its systematic name is 3-Methylbutyl 3-phenylacrylate. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from strong oxidants. It is used as synthetic perfume, and it is mainly used in food industry and daily necessities cosmetics industry. This substance can be prepared by esterification reaction between cinnamic acid and isoamylol, and it will need solvent sulfuric acid.

Physical properties of Isoamyl cinnamate are: (1)ACD/LogP: 4.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.34; (4)ACD/LogD (pH 7.4): 4.34; (5)ACD/BCF (pH 5.5): 1170.17; (6)ACD/BCF (pH 7.4): 1170.17; (7)ACD/KOC (pH 5.5): 5468.30; (8)ACD/KOC (pH 7.4): 5468.30; (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: 1.531; (14)Molar Refractivity: 67.04 cm3; (15)Molar Volume: 216.802 cm3; (16)Polarizability: 26.577×10-24cm3; (17)Surface Tension: 36.06 dyne/cm; (18)Density: 1.007 g/cm3; (19)Flash Point: 165.237 °C; (20)Enthalpy of Vaporization: 55.422 kJ/mol; (21)Boiling Point: 313.167 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC(C)C)C=Cc1ccccc1
(2)Std. InChI: InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
(3)Std. InChIKey: JFHCDEYLWGVZMX-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 709, 1975.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 709, 1975.

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