Mono(2-ethylhexyl) terephthalate
Basic information
- CAS
155603-50-2- Standard SMILES
CCCCC(CC)COC(=O)c1ccc(C(=O)O)cc1- InChIKey
HRUJAEJKCNCOGW-UHFFFAOYSA-N- Molecular formula
- C16H22O4
- Average molar mass
- 278.34 g/mol
- Monoisotopic mass
- 278.15180918
Overview
Mono-(2-ethylhexyl) terephthalate is a phthalate ester.
Names & identifiers
- Preferred name
- Mono(2-ethylhexyl) terephthalate
- IUPAC
- 4-(2-ethylhexoxycarbonyl)benzoic acid
- English name
- 1,4-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester (9CI)
- Molecular formula
- C16H22O4
- Molecular weight
- 278.34
Names & synonyms
155603-50-2Mono(2-ethylhexyl) terephthalate4-(2-ethylhexoxycarbonyl)benzoic acidMRK5E97B18RefChem:10898114-(((2-Ethylhexyl)oxy)carbonyl)benzoic acidMono(ethylhexyl)terephthalateMFCD027524544-{[(2-ethylhexyl)oxy]carbonyl}benzoic acidTerephthalic acid, mono-2-ethylhexyl ester1,4-Benzenedicarboxylic acid, mono(2-ethylhexyl) esterCCRIS 7053
Show more names
1,4-Benzenedicarboxylic acid 1-(2-ethylhexyl) ester1,4-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester (9CI)
4-[[(2-Ethylhexyl)oxy]carbonyl]benzoic Acid1,4-Benzenedicarboxylic acid, 1-(2-ethylhexyl) esterEcamsule Impurity 2MEHTP2-ethylhexyl terephthalateUNII-MRK5E97B18SCHEMBL108086DTXSID80935240
Database identifiers
- CAS
155603-50-2- PubChem CID
- 154683
- DTXSID
DTXSID80935240- ChEBI
CHEBI:165208- UNII
- MRK5E97B18
- Nikkaji
- J586.020B
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 306
Experimental & physicochemical properties
Collision Cross Section183.54 Ų [M-H]-
Physicochemical properties
- Melting point
- 106 · 106 - 108oC
- Boiling point
- 411 ℃ · 411℃
- Density
- 1.088 · 1.088
- Flash point
- 145 ℃ · 145℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 3.75 · 3.75±0.10(Predicted)
- color
- White to Off-White
- FDA UNII
- 5 E97B18 · MRK5E97B18
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesMono(2-ethylhexyl) Terephthalate is a plasticizer for poly(vinyl chlorides) and a metabolite of di(2-ethylhexyl) terephthalate (DEHT) which has been found not to be genotoxic.
Additional notes
DefinitionChEBI: Mono-(2-ethylhexyl) terephthalate is a phthalate ester.
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Compound notes
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