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79381-16-1

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Basic Information
CAS No.: 79381-16-1
Name: 6-(2,5-DIMETHOXYPHENYL)-6-OXOHEXANOIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 79381-16-1 (6-(2,5-DIMETHOXYPHENYL)-6-OXOHEXANOIC ACID)
Formula: C14H18O5
Molecular Weight: 266.294
Synonyms: Valericacid, 5-(2,5-dimethoxybenzoyl)- (6CI);NSC 218336;6-(2,5-Dimethoxyphenyl)-6-oxohexanoic acid;
Density: 1.159 g/cm3
Boiling Point: 452.8 °C at 760 mmHg
Flash Point: 168.9 °C
PSA: 72.83000
LogP: 2.53150
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Specification

The CAS register number of Benzenehexanoicacid, 2,5-dimethoxy-e-oxo- is 79381-16-1. The IUPAC name about this chemical is 6-(2,5-dimethoxyphenyl)-6-oxohexanoic acid. The molecular formula about this chemical is C14H18O5 and the molecular weight is 266.29.

Physical properties about Benzenehexanoicacid, 2,5-dimethoxy-e-oxo- are: (1)ACD/LogP: 2.40; (2)#H bond acceptors: 5; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 8; (5)Polar Surface Area: 61.83 Å2; (6)Index of Refraction: 1.519; (7)Molar Refractivity: 69.73 cm3; (8)Molar Volume: 229.6 cm3; (9)Polarizability: 27.64x10-24cm3; (10)Surface Tension: 42.6 dyne/cm; (11)Density: 1.159 g/cm3; (12)Flash Point: 168.9 °C; (13)Enthalpy of Vaporization: 75.04 kJ/mol; (14)Boiling Point: 452.8 °C at 760 mmHg; (15)Vapour Pressure: 5.46E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCC(=O)c1cc(OC)ccc1OC
(2)InChI: InChI=1/C14H18O5/c1-18-10-7-8-13(19-2)11(9-10)12(15)5-3-4-6-14(16)17/h7-9H,3-6H2,1-2H3,(H,16,17) (3)InChIKey: WKCHCGWWPRZTBN-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C14H18O5/c1-18-10-7-8-13(19-2)11(9-10)12(15)5-3-4-6-14(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
(5)Std. InChIKey: WKCHCGWWPRZTBN-UHFFFAOYSA-N