Monoisononyl phthalate
Basic information
- CAS
106610-61-1- Standard SMILES
CC(C)CCCCCCOC(=O)c1ccccc1C(=O)O- InChIKey
RNCMBSSLYOAVRT-UHFFFAOYSA-N- Molecular formula
- C17H24O4
- Average molar mass
- 292.4 g/mol
- Monoisotopic mass
- 292.16745924
Overview
Monoisononyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol. It has a role as a human xenobiotic metabolite.
Names & identifiers
- Preferred name
- Monoisononyl phthalate
- IUPAC
- 2-(7-methyloctoxycarbonyl)benzoic acid
- English name
- 7-Methyl-1-Octanol Phthalate
- Molecular formula
- C17H24O4
- Molecular weight
- 292.37
Names & synonyms
monoisononyl phthalateCHEBI:132593monoisononylphthalateRefChem:926087DTXSID20873157519056-28-1106610-61-11,2-Benzenedicarboxylic Acid 1-(7-Methyloctyl) Ester2-(7-methyloctoxycarbonyl)benzoic acid2-(((7-Methyloctyl)oxy)carbonyl)benzoic acid1-(7-Methyloctyl) 1,2-benzenedicarboxylate2-{[(7-methyloctyl)oxy]carbonyl}benzoic acid
Show more names
7-Methyl-1-Octanol PhthalateMono-iso-nonyl Phthalate (MiNP)Monoisononyl phthalate@100 μg/mL in Acetonitrile1,2-Benzenedicarboxylic Acid Mono(7-Methyloctyl) Ester
1,2-Benzenedicarboxylic acid, 1-(7-methyloctyl) esterPhthalic acid 7-methyloctyl ester1,2-Benzenedicarboxylic Acid Mono(7-methyloctyl) Ester; 7-Methyl-1-Octanol Phthalatemono-isononyl phthalatestarbld0018826M9JF5YUX5Smono-7-methyloctyl phthalateMonoisononyl Phthalate (MiNP)
Database identifiers
- CAS
106610-61-1、68515-53-7
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 421.9 · 421.9±28.0 °C(Predicted)
- Density
- 1.073 · 1.073±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 3.38 · 3.38±0.36(Predicted)
- color
- Colourless to Pale Yellow
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationHazard Traits - Developmental Toxicity; Endocrine Toxicity; Immunotoxicity; Reproductive Toxicity; Respiratory Toxicity
Chemistry & industry
Applications
UsesPhthalate ester.
Additional notes
DefinitionChEBI: A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…