Ethyl 2-methyl-3,4-pentadienoate Chemical Properties

Boiling point:

172.6±10.0 °C(Predicted)

Density 

0.886±0.06 g/cm3(Predicted)

vapor pressure 

0.9 mm Hg at 20 (EPI Suite)

FEMA 

3678 | ETHYL 2-METHYL-3,4-PENTADIENOATE

Flash point:

50℃

Odor

at 100.00 %. fruity tropical tutti frutti rummy green strawberry earthy berry

Odor Type

fruity

Water Solubility 

599.2 mg/L (EPI Suite)

JECFA Number

353

InChI

InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3

InChIKey

DDZLNKMWFGDTAX-UHFFFAOYSA-N

SMILES

C(OCC)(=O)C(C)C=C=C

LogP

2.02

EPA Substance Registry System

3,4-Pentadienoic acid, 2-methyl-, ethyl ester (60523-21-9)

Ethyl 2-methyl-3,4-pentadienoate Usage And Synthesis

Description

Ethyl 2-methyl-3,4-pentadienoate (3,4-Pentadienoic acid, 2-methyl-, ethyl ester) is a relatively safe fragrance ingredient. Based on available data, it has no genotoxic, mutagenic, or photoirritation/photosensitization concerns. Its risk quotient (VoU) is < 1 based on its current use (VoU) in Europe and North America (i.e., predicted environmental concentration/predicted no-effect concentration [PEC/PNEC])[1].

Chemical Properties

Boiling point: 160℃ or 88～90℃ (7333Pa).
Odor: Fruity aroma with berry, pear and apple flavors.
Log K_OW: 2.51 (EPI Suite)
Stereochemistry: One stereocenter and 2 possible stereoisomers.
UV Spectra: No significant absorbance between 290 and 700 nm; molar absorption coefficient is below the benchmark (1000 L mol ^-1 ·cm^-1)

Taste threshold values

Taste characteristics at 30 ppm: cooling, green, cucumber, tropical and oily.

References

[1] A.M. API . RIFM fragrance ingredient safety assessment, ethyl 2-methyl-3,4-pentadienoate, CAS Registry Number 60523-21-9[J]. Food and Chemical Toxicology, 2023, 182: Article 114233. DOI:10.1016/j.fct.2023.114233.

Ethyl 2-methyl-3,4-pentadienoate(60523-21-9)Related Product Information

• Ethyl 2-methyl-3,4-pentadienoate
• 1,2-BUTADIENE
• Allene
• 1,2-PENTADIENE