1-O-dodecyl 2-O-[(2R,3S)-3-ethyl-2-propylhexyl] benzene-1,2-dicarboxylate
Grundinformationen
- CAS
85507-79-5- Standard-SMILES
CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC[C@H](CCC)[C@@H](CC)CCC- InChIKey
JOHNPRHIYSPRSW-SVBPBHIXSA-N- Summenformel
- C31H52O4
- Durchschnittliche Molmasse
- 488,7 g/mol
- Monoisotopische Masse
- 488,38656014
Überblick
Diisoundecyl phthalate is a phthalate ester. Phthalate esters are esters of phthalic acid and are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They are found in a number of products, including glues, building materials, personal care products, detergents and surfactants, packaging, children's toys, paints, pharmaceuticals, food products, and textiles. Phthalates are hazardous due to their ability to act as endocrine disruptors. They are being phased out of many products in the United States and European Union due to these health concerns. (L1903)
Namen und Bezeichner
- Bevorzugter Name
- 1-O-dodecyl 2-O-[(2R,3S)-3-ethyl-2-propylhexyl] benzene-1,2-dicarboxylate
- IUPAC
- 1-O-dodecyl 2-O-[(2R,3S)-3-ethyl-2-propylhexyl] benzene-1,2-dicarboxylate
- Englischer Name
- diundecyl phthalate, branched and linear
- Summenformel
- C31H52O4
- Molmasse
- 488.74218
Namen und Synonyme
EINECS 287-401-61-O-dodecyl 2-O-[(2R,3S)-3-ethyl-2-propylhexyl] benzene-1,2-dicarboxylateEC 287-401-6JOHNPRHIYSPRSW-SVBPBHIXSA-NDIUPDiundecylphthalat, verzweigt und lineardiundecyl phthalate, branched and linearDiundecyl phthalate, branched and linear estersDiundecyl phthalate (mixture of branched isomers)1,2-Benzenedicarboxylic acid, diundecyl ester, branched and linear1,2-Benzenedicarboxylic acid, 1,2-diundecyl ester, branched and linear
Datenbank-Bezeichner
- CAS
85507-79-5- PubChem CID
- 5748789
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 11,9
- Polarare Oberfläche (TPSA)
- 52,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 23
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 532
Physikochemische Eigenschaften
- Siedepunkt
- 336 ℃[at · 336℃[at 101 325 Pa]
- Dichte
- 0.953 · 0.953[at 20℃]
- Dampfdruck
- 0.038 Pa · 0.038Pa at 25℃
- Wasserlöslichkeit
- 33 ng/L · 33ng/L at 25℃
- LogP
- 9.74 at · 9.74 at 25℃
- EPA chemische Informationen
- 1 · 1,2-Benzenedicarboxylic acid, diundecyl ester, branched and linear (85507-79-5)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Toxikologische Informationen
Health Effects
Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called 'phthalate syndrome’. (A2883)
Exposure RoutesOral (L1903) ; inhalation (L1903) ; dermal (L1903)
Toxicity Summary
Phthalate esters are endocrine disruptors. They decrease foetal testis testosterone production and reduce the expression of steroidogenic genes by decreasing mRNA expression. Some phthalates have also been shown to reduce the expression of insulin-like peptide 3 (insl3), an important hormone secreted by the Leydig cell necessary for development of the gubernacular ligament. Animal studies have shown that these effects disrupt reproductive development and can cause a number of malformations in affected young. (A2883)
Signs and SymptomsPhthalate esters are endocrine disruptors and can cause a number of developmental malformations termed 'phthalate syndrome'. (A2883)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- tsca
- TSCA listed
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites
Phthalate esters are first hydrolyzed to their monoester derivative. Once formed, the monoester derivative can be further hydrolyzed in vivo to phthalic acid or conjugated to glucuronide, both of which can then be excreted. The terminal or next-to-last carbon atom in the monoester can also be oxidized to an alcohol, which can be excreted as is or first oxidized to an aldehyde, ketone, or carboxylic acid. The monoester and oxidative metabolites are excreted in the urine and faeces. (A2884)
Verwendung und Herstellung
Uses
Phthalate esters are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They are found in a number of products, including glues, building materials, personal care products, detergents and surfactants, packaging, children's toys, paints, pharmaceuticals, food products, and textiles. Phthalates are used in a variety of household applications such as shower curtains, vinyl upholstery, adhesives, floor tiles, food containers and wrappers, and cleaning materials. Personal care items containing phthalates include perfume, eye shadow, moisturizer, nail polish, liquid soap, and hair spray. (L1903)
Anwendungen
VerwendenIts major use is as a plasticizer.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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