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2-Phenoxyethyl butyrate

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Name

2-Phenoxyethyl butyrate

EINECS 245-705-6
CAS No. 23511-70-8 Density 1.044 g/cm3
PSA 35.53000 LogP 2.40870
Solubility N/A Melting Point N/A
Formula C12H16O3 Boiling Point 279.6 ºC at 760 mmHg
Molecular Weight 208.257 Flash Point 112.3 ºC
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 23511-70-8 (2-Phenoxyethyl butyrate) Hazard Symbols N/A
Synonyms

Butyricacid, 2-phenoxyethyl ester (8CI);Ethanol, 2-phenoxy-, butyrate (8CI);2-Phenoxyethyl butanoate;2-Phenoxyethyl butyrate;NSC 403864;

Article Data 3

2-Phenoxyethyl butyrate Specification

The IUPAC name of 2-Phenoxyethyl butyrate is 2-Phenoxyethyl butanoate. With the CAS registry number 23511-70-8, it is also named as Butanoic acid,2-phenoxyethyl ester. In addition, its molecular formula is C12H16O3 and its molecular weight is 208.25. 

The other characteristics of 2-Phenoxyethyl butyrate can be summarized as: (1)EINECS: 245-705-6; (2)ACD/LogP: 2.67; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.67; (5)ACD/LogD (pH 7.4): 2.67; (6)ACD/BCF (pH 5.5): 63.33; (7)ACD/BCF (pH 7.4): 63.33; (8)ACD/KOC (pH 5.5): 678; (9)ACD/KOC (pH 7.4): 678; (10)H bond acceptors: 3; (11)H bond donors: 0; (12)Freely Rotating Bonds: 7; (13)Polar Surface Area: 35.53 Å2; (14)Index of Refraction: 1.492; (15)Molar Refractivity: 57.87 cm3; (16)Molar Volume: 199.4 cm3; (17)Polarizability: 22.94×10-24cm3; (18)Surface Tension: 35.7 dyne/cm; (19)Density: 1.044 g/cm3; (20)Flash Point: 112.3 °C; (21)Enthalpy of Vaporization: 51.83 kJ/mol; (22)Boiling Point: 279.6 °C at 760 mmHg; (23)Vapour Pressure: 0.00398 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OCCOc1ccccc1)CCC
(2)InChI:InChI=1/C12H16O3/c1-2-6-12(13)15-10-9-14-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
(3)InChIKey:OOZDRLVUFHSKIQ-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C12H16O3/c1-2-6-12(13)15-10-9-14-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
(5)Std. InChIKey:OOZDRLVUFHSKIQ-UHFFFAOYSA-N

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