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CAS No.: | 103-60-6 |
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Name: | Phenoxyethyl isobutyrate |
Molecular Structure: | |
Formula: | C12H16O3 |
Molecular Weight: | 208.257 |
Synonyms: | Isobutyricacid, 2-phenoxyethyl ester (6CI,8CI);Ethanol, 2-phenoxy-, isobutyrate (8CI);2-Phenoxyethyl 2-methylpropanoate;2-Phenoxyethyl isobutyrate;NSC 227210;NSC406209;b-Phenoxyethyl isobutyrate; |
EINECS: | 203-127-1 |
Density: | 1.042 g/cm3 |
Boiling Point: | 273.762 °C at 760 mmHg |
Flash Point: | 109.495 °C |
Solubility: | 196mg/L at 20℃ |
PSA: | 35.53000 |
LogP: | 2.26460 |
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Reported in EPA TSCA Inventory.
The Phenoxyethyl isobutyrate, with the CAS registry number 103-60-6, is also known as Propanoic acid, 2-methyl-, 2-phenoxyethyl ester. Its EINECS registry number is 203-127-1. This chemical's molecular formula is C12H16O3 and molecular weight is 208.25. What's more, both its IUPAC name and systematic name are the same which is called 2-Phenoxyethyl 2-methylpropanoate. Phenoxyethyl isobutyrate is formed by phenoxy ethanol and iso-butyric acid in the presence of boric acid esterification in benzene solution. This chemical is used as Spices and mainly used for the preparation of honey, peaches and fruit flavor ice cream.
Physical properties about Phenoxyethyl isobutyrate are: (1)ACD/LogP: 2.615; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 57.22; (6)ACD/BCF (pH 7.4): 57.22; (7)ACD/KOC (pH 5.5): 630.46; (8)ACD/KOC (pH 7.4): 630.46; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 57.829 cm3; (15)Molar Volume: 199.828 cm3; (16) Polarizability: 22.925×10-24cm3; (17)Surface Tension: 34.70 dyne/cm; (18)Density: 1.042 g/cm3; (19)Flash Point: 109.495 °C; (20)Enthalpy of Vaporization: 51.212 kJ/mol; (21)Boiling Point: 273.762 °C at 760 mmHg; (22)Vapour Pressure: 0.0060 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCOc1ccccc1)C(C)C
(2) InChI: InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
(3) InChIKey: MJTPMXWJHPOWGH-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. 12, Pg. 955, 1974. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 955, 1974. |