CAS No.103-60-6,Phenoxyethyl isobutyrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	103-60-6
Name:	Phenoxyethyl isobutyrate

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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Consensus Reports

Reported in EPA TSCA Inventory.

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.