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| CAS No.: | 60523-21-9 |
|---|---|
| Name: | FEMA 3678 |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C8H12O2 |
| Molecular Weight: | 140.182 |
| Synonyms: | 2-Methyl-3,4-pentadienoicacidethylester; |
| EINECS: | 262-278-1 |
| Density: | 0.886 g/cm3 |
| Boiling Point: | 172.6 °C at 760 mmHg |
| Flash Point: | 69.3 °C |
| Solubility: | Insoluble in water; soluble in alcohol |
| Appearance: | colorless to pale yellow |
| PSA: | 26.30000 |
| LogP: | 1.52670 |
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
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- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- Total:8 Page 1 of 1 1
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Specification
The 3,4-Pentadienoic acid,2-methyl-, ethyl ester, with the CAS registry number 60523-21-9, is also known as 2-Methyl-3,4-pentadienoicacidethylester. Its EINECS registry number is 262-278-1. This chemical's molecular formula is C8H12O2 and molecular weight is 140.18. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 2-methylpenta-3,4-dienoate.
Physical properties about 3,4-Pentadienoic acid,2-methyl-, ethyl ester are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 20.09; (6)ACD/BCF (pH 7.4): 20.09; (7)ACD/KOC (pH 5.5): 298.02; (8)ACD/KOC (pH 7.4): 298.02; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 40.55 cm3; (15)Molar Volume: 158.1 cm3; (16)Surface Tension: 16.7 dyne/cm; (17)Density: 0.886 g/cm3; (18)Flash Point: 69.3 °C; (19)Enthalpy of Vaporization: 40.9 kJ/mol; (20)Boiling Point: 172.6 °C at 760 mmHg; (21)Vapour Pressure: 1.32 mmHg at 25 °C.
Preparation of 3,4-Pentadienoic acid,2-methyl-, ethyl ester: this chemical can be prepared by Prop-2-yn-1-ol with 1,1,1-Triethoxy-propane. This reaction needs reagent propionic acid at temperature of 150-160 °C. The yield is 70 %.
Uses of 3,4-Pentadienoic acid,2-methyl-, ethyl ester: it is used to produce other chemicals. For example, it can react to get 2-Methyl-penta-3,4-dien-1-ol. The reaction occurs with reagent lithium aluminum hydride at temperature of -78 °C. The yield is 86 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C(/C=C=C)C
(2) InChI: InChI=1/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3
(3) InChIKey: DDZLNKMWFGDTAX-UHFFFAOYAY
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 770mg/kg (770mg/kg) | Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980. |