CAS No.23511-70-8,2-Phenoxyethyl butyrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	23511-70-8
Name:	2-Phenoxyethyl butyrate
Article Data:	3

Formula:	C₁₂H₁₆O₃
Molecular Weight:	208.257
Synonyms:	Butyricacid, 2-phenoxyethyl ester (8CI);Ethanol, 2-phenoxy-, butyrate (8CI);2-Phenoxyethyl butanoate;2-Phenoxyethyl butyrate;NSC 403864;
EINECS:	245-705-6
Density:	1.044 g/cm³
Boiling Point:	279.6 ºC at 760 mmHg
Flash Point:	112.3 ºC
PSA:	35.53000
LogP:	2.40870

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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