Diisobutyl Adipate

HCID 8831

Basic information

CAS
141-04-8
Standard SMILES
CC(C)COC(=O)CCCCC(=O)OCC(C)C
InChIKey
RDOFJDLLWVCMRU-UHFFFAOYSA-N
Molecular formula
C14H26O4
Average molar mass
258.35 g/mol
Monoisotopic mass
258.18310931

Names & identifiers

Preferred name
Diisobutyl Adipate
IUPAC
bis(2-methylpropyl) hexanedioate
English name
Diisobutyl adipate
Molecular formula
C14H26O4
Molecular weight
258.35

Names & synonyms

DIISOBUTYL ADIPATEIsobutyl adipateBis(2-methylpropyl) hexanedioateAdipic acid, diisobutyl esterFtaflex DIBAHexanedioic acid, bis(2-methylpropyl) esterDiisobutyl hexanedioatePlasthall DIBAAdipic acid bis(2-methylpropyl) esterHexanedioic acid, 1,6-bis(2-methylpropyl) esterNSC 6343DTXSID9036690
Show more names
DIBADBE-IBftaflexdibaDIBA StandardisobutyladipateDiisobutyladipat
HSDB 345Hexanedioic acid, diisobutyl esterAI3-00995UNII-8OPY05ZY7SEINECS 205-450-38OPY05ZY7SBRN 1791084CCRIS 8265

Database identifiers

CAS
141-04-8
PubChem CID
8831
DTXSID
DTXSID9036690
ChEMBL
CHEMBL3184260
ChEBI
CHEBI:34708
UNII
8OPY05ZY7S
EC Number
205-450-3
Nikkaji
J26.287K

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
52.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
11
Heavy atoms
18

Experimental & physicochemical properties

OdorOdorless
Density · 2 items

0.9534 g/cu cm @ 19 °C

0.950-0.956 (20 °C)

Color/FormColorless liquid
Solubility · 3 items

Sol in most org solvents; insol in water

Practically insoluble or insoluble in water

Soluble (in ethanol)

Boiling Point · 4 items

278-280 °C

BP: 186-8 °C @ 15 mm Hg

279.00 °C. @ 760.00 mm Hg

280-281 °C

DecompositionWhen heated to decomposition it emits acrid smoke and irritating fumes.

Physicochemical properties

Melting point
-17 °C · -17°C
Boiling point
293 °C · 293 °C (lit.)
Density
0.954 g/mL · 0.954 g/mL at 25 °C (lit.)
vapor pressure
15.1 Pa · 15.1Pa at 20℃
refractive index
20 · n20/D 1.432(lit.)
FEMA
4475 · 4475 | DIISOBUTYL ADIPATE

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 99.7% (339 of 340) of all reports.

Not Classified;Reported as not meeting GHS hazard criteria by 339 of 340 companies (only 0.3% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 340 reports by companies from 3 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 339 of 340 reports by companies.;There is 1 notification provided by 1 of 340 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 4 items

Chemical: Hexanedioic acid, bis(2-methylpropyl) ester

Hexanedioic acid, 1,6-bis(2-methylpropyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-bis(2-methylpropyl) 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: 26-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23508

Hexanedioic acid, bis(2-methylpropyl) ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary · 1 item

Increased malformations in fetal rats after treatment of pregnant animals on days 5, 10, and 15 with 1.9 mL/kg; [REPROTOX] Intraperitoneal TDLo (rat) = 595 mg/kg (5-15D preg) for developmental abnormalities; Intraperitoneal LD50 (rat) = 5950 uL/kg; [RTECS] May cause irritation; [MSDSonline]

FDA Requirements · 2 items

Diisobutyl adipate is an indirect food additive for use only as a component of adhesives.

Prior-Sanctioned Food Ingredients: Substances classified as plasticizers, when migrating from food-packaging material shall include: diisobutyl adipate.

EPA Safer ChemicalChemical: Diisobutyl adipate; Green half-circle - The chemical is expected to be of low concern based on experimental and modeled data. Additional data would strengthen EPA's confidence in the chemical's safer status.
Hazard Classes and CategoriesNot Classified

Safety & protection

Disposal Methods · 1 item

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Toxicology

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
Non-Human Toxicity Excerpts · 2 items

DIISOBUTYL ADIPATE WAS LESS TERATOGENIC IN RATS THAN COMPARABLE PHTHALATES WHEN ADMIN DURING GESTATION IN EQUIV FRACTIONS OF RESP LD50 DOSES.

Moderately toxic by intraperitoneal route. Mildly toxic by ingestion. Experimental teratogenic effects.

Antidote and Emergency Treatment · 2 items

/SRP:/ Basic Treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Esters and related compounds/

/SRP:/ Advanced Treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias if necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Consider drug therapy for pulmonary edema ... . Use propaparacaine hydrochloride to assist eye irrigation ... . /Esters and related compounds/

Regulatory information

Regulatory Information · 4 items

Chemical: Hexanedioic acid, bis(2-methylpropyl) ester

Hexanedioic acid, 1,6-bis(2-methylpropyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-bis(2-methylpropyl) 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: 26-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23508

Hexanedioic acid, bis(2-methylpropyl) ester: Does not have an individual approval but may be used under an appropriate group standard

FDA Requirements · 2 items

Diisobutyl adipate is an indirect food additive for use only as a component of adhesives.

Prior-Sanctioned Food Ingredients: Substances classified as plasticizers, when migrating from food-packaging material shall include: diisobutyl adipate.

Safety data

PPE
Eyeshields, Gloves
wgk
1
tsca
TSCA listed
rtecs
AV1480000
hs_code
29171200
Toxicity
LD50 oral in guinea pig: 12300uL/kg

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular;Membrane

Uses & manufacturing

Uses · 3 items

CIR ingredient: Diisobutyl Adipate

Used as plasticizer; [Hawley]

Plasticizer

U.S. Exports(1984) 7.54X10+8 g /Adipic Acid Esters of Monohydric Alcohols/
U.S. Imports(1984) 1.60X10+9 g /Products chiefly used as plasticizers/
U.S. Production · 2 items

2023: 100,000 - <250,000 lb;2022: 100,000 - <250,000 lb;2021: 50,000 - <75,000 lb;2020: <25,000 lb

(1986) No Data

Consumer UsesPlasticizer
Industry UsesPlasticizer;Intermediate
Applications · 3 items

UsesDiisobutyl adipate may be used as an analytical reference standard for the determination of the analyte in poly(vinyl chloride) plastics, human serum and food samples by gas chromatography (GC) based analytical techniques.

UsesDiisobutyl Adipate can be used inthe yeast two-hybrid assay to identifyligand-dependent interaction between nuclear hormone receptors and coactivators. It can also be employed in microwave-assisted extraction to determine adipate plasticizers in poly(vinyl chloride). Furthermore,Diisobutyl Adipate is a useful compound for developing antimicrobial agents as antiseptics.

General DescriptionDiisobutyl adipate is a bis(2-methylpropyl) ester of adipic acid that is used as a plasticizer and a fatty acid in synthetic oils.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

Additional notes

DefinitionChEBI: Diisobutyl adipate is a fatty acid ester.

Related reactions

4 records

Compound notes

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