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Triisodecyl Trimellitate

CAT: 0572-TRC-T477420-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T477420-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
36631-30-8
Hazard Statement
No Data Available
Smiles
O=C(OCCCCCCCC(C)C)C1=CC=C(C(OCCCCCCCC(C)C)=O)C(C(OCCCCCCCC(C)C)=O)=C1
Molecular Formula
C39H66O6
Molecular Weight
630.95

Chemical Information

Triisodecyl Trimellitate

The CIR Expert Panel concluded that tridecyl trimellitate, tricaprylyl/capryl trimellitate*, triethylhexyl trimellitate, triisodecyl trimellitate, and triisotridecyl trimellitate are safe in cosmetics in the present practices of use and concentration described in this safety assessment when formulated to be non-irritating.

CAS Number36631-30-8
PubChem CID169794
IUPAC Nametris(8-methylnonyl) benzene-1,2,4-tricarboxylate
Molecular FormulaC39H66O6
Molecular Weight630.9
XLogP14.1
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count30
Heavy Atom Count45
Formal Charge0
Complexity761
SMILES
CC(C)CCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C39H66O6/c1-31(2)22-16-10-7-13-19-27-43-37(40)34-25-26-35(38(41)44-28-20-14-8-11-17-23-32(3)4)36(30-34)39(42)45-29-21-15-9-12-18-24-33(5)6/h25-26,30-33H,7-24,27-29H2,1-6H3
InChIKey
FJFYFBRNDHRTHL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Triisodecyl Trimellitate
CAS: 36631-30-8
CID: 169794
Formula: C39H66O6
MW: 630.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.9
XLogP314.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count30
Exact Mass630.48593982
Monoisotopic Mass630.48593982
Topological Polar Surface Area78.9 Ų
Heavy Atom Count45
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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OR1023717-01Triisodecyl Phosphite
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