Phenoxyethyl isobutyrate supplier

Name
Phenoxyethyl isobutyrate
EINECS 203-127-1
CAS No. 103-60-6
Density 1.042 g/cm³
Solubility 196mg/L at 20℃
Melting Point
Formula C₁₂H₁₆O₃
Boiling Point 273.762 °C at 760 mmHg
Molecular Weight 208.257
Flash Point 109.495 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 35.53000
LogP 2.26460

Phenoxyethyl isobutyrate Consensus Reports

Reported in EPA TSCA Inventory.

Phenoxyethyl isobutyrate Specification

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.

Product Name

Phenoxyethyl isobutyrate

Phenoxyethyl isobutyrate Consensus Reports

Phenoxyethyl isobutyrate Specification

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