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Hexanedioic acid,1,6-diisooctyl ester(CAS No. 1330-86-5)

Hexanedioic acid,1,6-diisooctyl ester C22H42O4 (cas 1330-86-5) Molecular Structure

1330-86-5 Structure

Identification and Related Records

【Name】
Hexanedioic acid,1,6-diisooctyl ester
【CAS Registry number】
1330-86-5
【Synonyms】
Adipicacid, diisooctyl ester (6CI,7CI,8CI)
Hexanedioic acid, diisooctyl ester (9CI)
Isooctyl alcohol, adipate (2:1) (8CI)
Adipol 10A
DB 32
DB 32 (ester)
DIOA
Diisooctyl adipate
Hatcol 2906
PX 208
Hexanedioic acid, diisooctyl ester
【EINECS(EC#)】
215-553-5
【Molecular Formula】
C22H42O4 (Products with the same molecular formula)
【Molecular Weight】
370.57
【Inchi】
InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3
【InChIKey】
CJFLBOQMPJCWLR-UHFFFAOYSA-N
【Canonical SMILES】
CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C
【MOL File】
1330-86-5.mol

Chemical and Physical Properties

【Density】
0.927 g/cm3
【Boiling Point】
382.8 ºC
【Flash Point】
168.9 ºC
【Color/Form】
COLORLESS OR VERY PALE AMBER LIQ
【Computed Properties】
Molecular Weight:370.56648 [g/mol]
Molecular Formula:C22H42O4
XLogP3-AA:6.8
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:19
Exact Mass:370.30831
MonoIsotopic Mass:370.30831
Topological Polar Surface Area:52.6
Heavy Atom Count:26
Formal Charge:0
Complexity:316
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

ESTERIFICATION OF ADIPIC ACID WITH ISOOCTYL ALCOHOL; TRANSESTERIFICATION OF DIMETHYL OR DIETHYL ADIPATE WITH ISOOCTYL ALCOHOL
U.S. Production

(1979) 1.18X10+8 GRAMS
(1981) PROBABLY GREATER THAN 6.81X10+6 GRAMS
(1985) 6.79X10+8 g

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
The rate constant for the vapor-phase reaction of diisooctyl adipate with photochemically-produced hydroxyl radicals has been estimated as 2.4X10-11 cu cm/molecule-sec at 25 deg C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 16 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). A base-catalyzed second-order hydrolysis rate constant of 0.11 L/mole-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 75 days and 2 years at pH values of 7 and 8, respectively(2). The expected products of hydrolysis are 6-methylheptanol and adipic acid. Diisooctyl adipate may also undergo direct photolysis in the environment since this compound contains a functional group that can absorb light greater than 290 nm(3).

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