1,3-Benzenedicarboxylic acid, diisodecyl ester
Basic information
- CAS
52284-35-2- Standard SMILES
CC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC(C)C)c1- InChIKey
CRPXFUDVZZLWAP-UHFFFAOYSA-N- Molecular formula
- C28H46O4
- Average molar mass
- 446.7 g/mol
- Monoisotopic mass
- 446.33960994
Names & identifiers
- Preferred name
- 1,3-Benzenedicarboxylic acid, diisodecyl ester
- IUPAC
- bis(8-methylnonyl) benzene-1,3-dicarboxylate
- English name
- 1,3-Benzenedicarboxylic acid, diisodecyl ester
- Molecular formula
- C28H46O4
- Molecular weight
- 446.66244
Names & synonyms
Diisodecylisophthalate1,3-Benzenedicarboxylic acid, diisodecyl ester52284-35-2Isophthalic acid, diisodecyl esterDTXSID80200309Isophthalic acid, diisodecyl ester (6CI)RefChem:217776DTXCID30122800bis(8-methylnonyl) benzene-1,3-dicarboxylateSCHEMBL110622
Database identifiers
- CAS
52284-35-2- PubChem CID
- 3040481
- DTXSID
DTXSID80200309- Nikkaji
- J2.469.713D
Properties
Computed structural properties
- XLogP
- 10
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 20
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Boiling point
- 515.97 °C · 515.97°C (rough estimate)
- Density
- 0.9753 · 0.9753 (rough estimate)
- refractive index
- 1.64 · 1.6400 (estimate)
- EWG's Food Scores
- 1 · 1
- Toxicity
- 50 orl-rat: · LD50 orl-rat: >64 mL/kg AIHAAP 23,95,62
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-rat: >64 mL/kg AIHAAP 23,95,62
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Compound notes
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