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60523-21-9

60523-21-9 Structure

60523-21-9 Structure
IdentificationBack Directory
[Name]

FEMA 3678
[CAS]

60523-21-9
[Synonyms]

FEMA 3678
berry pentadienoate
FEMA 3678 USP/EP/BP
ethyl 2-methylpenta-3,4-dienoate
ETHYL 2-METHYL-3,4-PENTADIENOATE
4-pentadienoicacid,2-methyl-ethylester
2-Methyl-3,4-pentadienoicacidethylester
3,4-Pentadienoic acid, 2-methyl-, ethyl ester
[EINECS(EC#)]

262-278-1
[Molecular Formula]

C8H12O2
[MDL Number]

MFCD00065418
[MOL File]

60523-21-9.mol
[Molecular Weight]

140.18
Chemical PropertiesBack Directory
[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
[Fp ]

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)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)Flame (GHS02)
GHS07,GHS02
[Signal word ]

Warning
[Hazard statements ]

H226-H302
[Precautionary statements ]

P264-P270-P301+P312-P330-P501
[TSCA ]

TSCA listed
Hazard InformationBack Directory
[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). Fruity aroma with berry, pear and apple flavors.
[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.
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