Hexanedioic acid,1-(2-ethyl-5-oxohexyl) ester supplier

Name
MONO-(2-ETHYL-5-OXOHEXYL)-ADIPATE
EINECS
CAS No. 134998-72-4
Density 1.067 g/cm³
Solubility
Melting Point
Formula C₁₄H₂₄O₅
Boiling Point 437.2 °C at 760 mmHg
Molecular Weight 272.3374
Flash Point 157.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Hexanedioicacid, mono(2-ethyl-5-oxohexyl) ester (9CI);Mono-(2-ethyl-5-oxohexyl)-adipate;
PSA 80.67000
LogP 2.57000

Hexanedioic acid,1-(2-ethyl-5-oxohexyl) ester Specification

The Hexanedioic acid,1-(2-ethyl-5-oxohexyl) ester, with the CAS registry number 134998-72-4, is also known as Mono-(2-ethyl-5-oxohexyl)-adipate. This chemical's molecular formula is C₁₄H₂₄O₅ and molecular weight is 272.3374. What's more, both its IUPAC name and systematic name are the same which is called 6-[(2-Ethyl-5-oxohexyl)oxy]-6-oxohexanoic acid.

Physical properties about Hexanedioic acid,1-(2-ethyl-5-oxohexyl) ester are: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/LogD (pH 7.4): -0.85; (5)ACD/BCF (pH 5.5): 1.93; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.4; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 69.67 Å²; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 70.23 cm³; (15)Molar Volume: 255.2 cm³; (16)Polarizability: 27.84×10^-24cm³; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.067 g/cm³; (19)Flash Point: 157.2 °C; (20)Enthalpy of Vaporization: 76.07 kJ/mol; (21)Boiling Point: 437.2 °C at 760 mmHg; (22)Vapour Pressure: 7.24E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CCC(COC(=O)CCCCC(=O)O)CC)C
(2)InChI: InChI=1/C14H24O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h12H,3-10H2,1-2H3,(H,16,17)
(3)InChIKey: XLMWFRRVVDGMRV-UHFFFAOYAD

Product Name

MONO-(2-ETHYL-5-OXOHEXYL)-ADIPATE

Hexanedioic acid,1-(2-ethyl-5-oxohexyl) ester Specification

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