Mono-n-pentyl phthalate
Basic information
- CAS
24539-56-8- Standard SMILES
CCCCCOC(=O)c1ccccc1C(=O)O- InChIKey
FPGPRAKRYDSZAW-UHFFFAOYSA-N- Molecular formula
- C13H16O4
- Average molar mass
- 236.26 g/mol
- Monoisotopic mass
- 236.10485899
Overview
Monopentyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of pentanol. It has a role as an anti-estrogen, a xenobiotic metabolite and a rat metabolite. It is functionally related to a pentan-1-ol.
Names & identifiers
- Preferred name
- Mono-n-pentyl phthalate
- IUPAC
- 2-pentoxycarbonylbenzoic acid
- English name
- MONO(N-PENTYL)PHTHALATE
- Molecular formula
- C13H16O4
- Molecular weight
- 236.26
Names & synonyms
24539-56-81,2-Benzenedicarboxylic acid, monopentyl esterMono-n-pentyl PhthalateDTXSID60179281RefChem:1089816DTXCID90101772Monopentyl PhthalateMonoamyl Phthalate2-pentoxycarbonylbenzoic acid2-[(pentyloxy)carbonyl]benzoic acid2-((Pentyloxy)carbonyl)benzoic acidMONO(N-PENTYL)PHTHALATE
Show more names
PENTYLPHTHALATEMONO-N-AMYLPHTHALATEPhthalic Acid Pentyl EsterPhthalic acid 1-pentyl esterMono-n-pentyl phthalate in methanolPhthalic acid hydrogen 1-pentyl ester
Phthalic acid mono-n-pentyl esterPhthalic Acid Monopentyl EsterPhthalic acid, monopentyl estermono-pentyl phthalate1,2-Benzenedicarboxylic Acid 1-Pentyl Esterregid42589911,2-Benzenedicarboxylic Acid Monopentyl Esterphthalic acid monopentyl este
Database identifiers
- CAS
24539-56-8- PubChem CID
- 90531
- DTXSID
DTXSID60179281- ChEMBL
CHEMBL1871247- ChEBI
CHEBI:132578- Nikkaji
- J99.798F
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Boiling point
- 376 · 376.0±25.0 °C(Predicted)
- Density
- 1.147 · 1.147±0.06 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.38 · 3.38±0.36(Predicted)
- form
- Solid
- color
- White to Off-White
Chemistry & industry
Applications
UsesA metabolite of Di-n-pentyl phthalate (DPP), used mainly as a plasticizer in nitrocellulose.
UsesMono-n-pentyl phthalate is used mainly as a plasticizer in nitrocellulose.
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 pentanol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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