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70729-68-9

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Basic Information
CAS No.: 70729-68-9
Name: oxybis(ethane-2,1-diyloxyethane-2,1-diyl) bisheptanoate
Molecular Structure:
Molecular Structure of 70729-68-9 (oxybis(ethane-2,1-diyloxyethane-2,1-diyl) bisheptanoate)
Formula: C22H42 O7
Molecular Weight: 418.64
Synonyms: Heptanoicacid, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) ester (9CI); Liponate 2DH;Tetraethylene glycol diheptanoate
Density: 1.001g/cm3
Boiling Point: 481.4°C at 760 mmHg
Flash Point: 202.4°C
Safety: Mildly toxic by ingestion and inhalation. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
PSA: 80.29000
LogP: 4.06340
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Chemistry

Molecule structure of Tetraethylene glycol di-n-heptanoate (CAS NO.70729-68-9) :

IUPAC Name: 2-[2-[2-(2-heptanoyloxyethoxy)ethoxy]ethoxy]ethyl heptanoate 
Molecular Weight: 418.56468 g/mol
Molecular Formula: C22H42O7 
Density: 1.001 g/cm3 
Boiling Point: 481.4 °C at 760 mmHg 
Flash Point: 202.4 °C
Index of Refraction: 1.452
Molar Refractivity: 112.75 cm3
Molar Volume: 417.7 cm3
Polarizability: 44.7×10-24 cm3
Surface Tension: 34.9 dyne/cm 
Enthalpy of Vaporization: 74.6 kJ/mol
Vapour Pressure: 2.01E-09 mmHg at 25 °C
XLogP3-AA: 4.5
H-Bond Acceptor: 7
Rotatable Bond Count: 24
Exact Mass: 418.293054
MonoIsotopic Mass: 418.293054
Topological Polar Surface Area: 80.3
Heavy Atom Count: 29
Complexity: 340
Canonical SMILES: CCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCC
InChI: InChI=1S/C22H42O7/c1-3-5-7-9-11-21(23)28-19-17-26-15-13-25-14-16-27-18-20-29-22(24)12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey: SSKNCQWPZQCABD-UHFFFAOYSA-N
EINECS of Tetraethylene glycol di-n-heptanoate (CAS NO.70729-68-9) : 274-829-3

Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H MLD

     DCTODJ    Drug and Chemical Toxicology. 8 (1985),409.
2.    

orl-rat LD50:25 g/kg

     DCTODJ    Drug and Chemical Toxicology. 8 (1985),409.
3.    

ihl-rat LCLo:14,200 mg/m3/4H

     DCTODJ    Drug and Chemical Toxicology. 8 (1985),409.

Safety Profile

Mildly toxic by ingestion and inhalation. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

Specification

 Tetraethylene glycol di-n-heptanoate (CAS NO.70729-68-9) is also called BRN 2011337 ; Tegdh ; Tetraethylene glycol diheptanoate ; Heptanoic acid, 1,1'-(oxybis(2,1-ethanediyloxy-2,1-ethanediyl)) ester ; Heptanoic acid, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) ester ; Oxybis(ethane-2,1-diyloxyethane-2,1-diyl) bisheptanoate .