Grundinformationen
- Standard-SMILES
CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC- InChIKey
ZFOZVQLOBQUTQQ-UHFFFAOYSA-N- Summenformel
- C18H32O7
- Durchschnittliche Molmasse
- 360,4 g/mol
- Monoisotopische Masse
- 360,21480336
Überblick
Tributyl citrate is a carbonyl compound.
Namen und Bezeichner
- Bevorzugter Name
- Tributyl Citrate
- IUPAC
- tributyl 2-hydroxypropane-1,2,3-tricarboxylate
- Lokaler Name
- Tributylcitrat
- Englischer Name
- Tributyl citrate
- Summenformel
- C18H32O7
- Molmasse
- 360.44
Namen und Synonyme
TRIBUTYL CITRATE77-94-1Butyl citratetributyl 2-hydroxypropane-1,2,3-tricarboxylateTri-n-butyl citrateCitroflex 4Citric acid, tributyl ester1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl esterCitric Acid Tributyl EsterMorflex tbcCitroflex c 4NSC-8491
Weitere Namen anzeigen
nsc8491citroflex4Citroflex 4CTributylcitratN-BUTYLCITRATEtributyl ester
2-Hydroxy-1,2,3-propanetricarboxylic acid, tributyl esterDTXSID5051442827D5B1B6S1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester201-071-2tributyl citric acidRefChem:190909DTXCID0030039
Datenbank-Bezeichner
- CAS
77-94-1- PubChem CID
- 6507
- DTXSID
DTXSID5051442- ChEMBL
CHEMBL2107619- ChEBI
CHEBI:176825- UNII
- 827D5B1B6S
- EC Number
- 201-071-2
- Nikkaji
- J4.216A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 99,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 17
- Schwere Atome
- 25
- Formalladung
- 0
- Komplexität
- 382
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
Polymers
Plastics -> Plasticisers
Plastics -> PUR; PVC (soft)
Cosmetics
Cosmetic ingredients (Tributyl Citrate) -> CIR (Cosmetic Ingredient Review)
Film forming; Solvent; Plasticiser
Plasticizers
Plasticizer
Plasticizer
Density1.05 @25 °C
Endocrine DisruptorsPotential endocrine disrupting compound
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Liquid
Colorless or light yellow odorless liquid; [Merck Index]
Collision Cross Section202.7 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5051442]
Physikochemische Eigenschaften
- Schmelzpunkt
- 300 °C · ≥300 °C(lit.)
- Siedepunkt
- 234 °C · 234 °C (17 mmHg)
- Dichte
- 1.043 g/mL · 1.043 g/mL at 20 °C (lit.)
- Pour Point
- -62 · -62
- Brechungsindex
- 20 · n20/D 1.445
- Flammpunkt
- 300 °C · 300 °C
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- Miscible with acetone, ethanol, and vegetable oil; practically insoluble in water.
- pka
- 11.3 · 11.30±0.29(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear
- Geruch (Odor)
- odorless
- Wasserlöslichkeit
- insoluble
- Merck
- 14 · 14,1564
- BRN
- 1806072 · 1806072
- Kosmetik-Inhaltsstoffe Funktionen
- SOLVENTPLASTICISERFILM FORMING
- InChI
- 1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
- InChIKey
- ZFOZVQLOBQUTQQ-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
- LogP
- 4.324 · 4.324 (est)
- CAS Datenbank
- 77 · 77-94-1(CAS DataBase Reference)
- NIST chemische Informationen
- Butyl citrate(77-94-1)
- EPA chemische Informationen
- 1 · 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester (77-94-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 68.4% (255 of 373) of all reports.
Danger
H318 (27.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 373 reports by companies from 3 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 03-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5956
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
No adverse effects observed in 6-8-week oral study of rats at doses up to 20,000 mg/kg/day; [ToxPlanet: EC: CSTEE] Causes somnolence and vascular changes in intraperitoneal lethal-dose studies of mice (LD50 = 2,900 mg/kg); [RTECS] May cause irritation; [Acros Organics MSDS]
Hazard Classes and CategoriesEye Dam. 1 (27.9%)
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
0.88 [ppm]
9.7 [ppm]
43 [ppm]
Toxikologische Informationen
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 29181500
- RTECS-Nr.
- TZ8608000
- risk_code
- 25
- hazard_code
- T
- safety_code
- 26-36/37/39-45-24/25
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Verwendung und Herstellung
Uses
CIR ingredient: Tributyl Citrate
Used in polishes, inks, and nitrocellulose lacquers (plasticizer and solvent) and as an anti-foam agent; [Merck Index]
Painting (Solvents) [Category: Paint]
Plastics -> Typical concentration range in plastic materials -> 10.0 - 35.0%
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesPlasticizer
Industry UsesPlasticizer
Household ProductsInformation on 41 consumer products that contain Tributyl citrate in the following categories is provided:
Use Classification
Plastics -> Plasticisers
Plastics -> Polymer Type -> PUR; PVC (soft)
Cosmetics -> Film forming; Solvent; Plasticiser
General Manufacturing Information
Paint and Coating Manufacturing
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester: ACTIVE
Anwendungen
VerwendenTributyl Citrate, is a non-phthalate plasticizer, that can be used for the preparation of resins. It can also used for the synthesis of Acetyl Tributyl Cirate, a valuable biodegradable plasticizer of low toxicity, found in nail polish and other cosmetics.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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