CAS No.151864-81-2,3-(4-Carboethoxy)phenyl propanal Suppliers

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Basic Information

Molecular Structure:
CAS No.:	151864-81-2
Name:	3-(4-Carboethoxy)phenyl propanal
Article Data:	17

Formula:	C₁₂H₁₄O₃
Molecular Weight:	206.241
Synonyms:	3-(4-Carboethoxyphenyl)propanal;4-(3-Oxopropyl)benzoic acid ethyl ester;Ethyl 4-(3-oxopropyl)benzoate;
Density:	1.083 g/cm³
Boiling Point:	312.448 °C at 760 mmHg
Flash Point:	135.742 °C
PSA:	43.37000
LogP:	1.99480

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Specification

The Benzoic acid,4-(3-oxopropyl)-, ethyl ester, with the CAS registry number 151864-81-2, has the IUPAC name of ethyl 4-(3-oxopropyl)benzoate. It belongs to the product categories of acidhalide.

The physical properties of this chemical are as follows: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.212; (4)ACD/LogD (pH 7.4): 2.212; (5)ACD/BCF (pH 5.5): 28.253; (6)ACD/BCF (pH 7.4): 28.253; (7)ACD/KOC (pH 5.5): 380.438; (8)ACD/KOC (pH 7.4): 380.438; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 57.028 cm³; (15)Molar Volume: 190.475 cm³; (16)Polarizability: 22.608×10^-24 cm³; (17)Surface Tension: 39.385 dyne/cm; (18)Density: 1.083 g/cm³; (19)Flash Point: 135.742 °C; (20)Enthalpy of Vaporization: 55.344 kJ/mol; (21)Boiling Point: 312.448 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C; (23)Exact Mass: 206.094294; (24)MonoIsotopic Mass: 206.094294; (25)Topological Polar Surface Area: 43.4; (26)Heavy Atom Count: 15; (27)Complexity: 205.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)CCC=O
(2)InChI: InChI=1S/C12H14O3/c1-2-15-12(14)11-7-5-10(6-8-11)4-3-9-13/h5-9H,2-4H2,1H3
(3)InChIKey: XDGGHWSPLSWRIX-UHFFFAOYSA-N