2-(7-Hydroxy-4-methyloctoxy)carbonylbenzoic acid
Basic information
- CAS
936021-98-6- Standard SMILES
CC(O)CCC(C)CCCOC(=O)c1ccccc1C(=O)O- InChIKey
RWCHSWLUPRJYEX-UHFFFAOYSA-N- Molecular formula
- C17H24O5
- Average molar mass
- 308.4 g/mol
- Monoisotopic mass
- 308.16237386
Names & identifiers
- Preferred name
- 2-(7-Hydroxy-4-methyloctoxy)carbonylbenzoic acid
- IUPAC
- 2-(7-hydroxy-4-methyloctoxy)carbonylbenzoic acid
- English name
- 1,2-Benzenedicarboxylic Acid 1-(7-Hydroxy-4-methyloctyl) Ester\n\n(Mixture of Diastereomers)
- Molecular formula
- C17H24O5
- Molecular weight
- 308.36946
Names & synonyms
936021-98-62-(7-Hydroxy-4-methyloctoxy)carbonylbenzoic acid2-(((7-Hydroxy-4-methyloctyl)oxy)carbonyl)benzoic acid1,2-Benzenedicarboxylic Acid 1-(7-Hydroxy-4-methyloctyl) Ester2-{[(7-hydroxy-4-methyloctyl)oxy]carbonyl}benzoic acid7OH-MiNPstarbld0001152Mono-hydroxy-isononyl phthalateorb3181845DTXSID501009361NS001158161,2-Benzenedicarboxylic Acid 1-(7-Hydroxy-4-methyloctyl) Ester (Mixture of Diastereomers)
Show more names
Mono(7-hydroxy-4-methyloctyl) phthalate, diasteromer mix1,2-Benzenedicarboxylic acid, 1-(7-hydroxy-4-methyloctyl) esterMono(7-hydroxy-4-methyloctyl) phthalate, diasteromer mix in methanol1,2-Benzenedicarboxylic Acid 1-(7-Hydroxy-4-methyloctyl) Ester\n\n(Mixture of Diastereomers)
Database identifiers
- CAS
936021-98-6- PubChem CID
- 102401880
- DTXSID
DTXSID501009361- Nikkaji
- J2.437.634F
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 355
Experimental & physicochemical properties
Collision Cross Section172.5 Ų [M-H]-
Physicochemical properties
- Boiling point
- 474.5 · 474.5±30.0 °C(Predicted)
- Density
- 1.141 · 1.141±0.06 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Ethyl Acetate (Slightly)
- pka
- 3.38 · 3.38±0.36(Predicted)
- form
- Thick Oil
- color
- Pale Yellow
Chemistry & industry
Applications
Uses1,2-Benzenedicarboxylic Acid 1-(7-Hydroxy-4-methyloctyl) Ester is a phthalate metabolite of Diisononyl phthalate (DINP), a plasticizer in food contact materials.
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Compound notes
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