Basic information
- Standard SMILES
CCCCOC(=O)CCCCC(=O)OCCCC- InChIKey
XTJFFFGAUHQWII-UHFFFAOYSA-N- Molecular formula
- C14H26O4
- Average molar mass
- 258.35 g/mol
- Monoisotopic mass
- 258.18310931
Names & identifiers
- Preferred name
- Dibutyl Adipate
- IUPAC
- dibutyl hexanedioate
- English name
- Dibutyl adipate
- Molecular formula
- C14H26O4
- Molecular weight
- 258.35
Names & synonyms
DIBUTYL ADIPATE105-99-7Dibutyl hexanedioateDi-n-butyl adipateHexanedioic acid, dibutyl esterCetiol BDTXSID2021866F4K100DXP3SABODERM DBANSC-8086DTXCID901866203-350-4
Show more names
ADIPIC ACID DI-N-BUTYL ESTERHexanedioic acid dibutyl esterDibutyl adipate ISO 9001：2015 REACH3pscetiolb
RefChem:132929Butyl adipateExperimental tick repellent 3Adipic acid dibutyl ester3 PSAdipic acid, dibutyl esterExperimental tick repellent 3PSDibutyl adipinate
Database identifiers
- CAS
105-99-7- PubChem CID
- 7784
- DTXSID
DTXSID2021866- ChEMBL
CHEMBL3188143- ChEBI
CHEBI:34686- UNII
- F4K100DXP3
- EC Number
- 203-350-4
- Nikkaji
- J5.048B
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 13
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 202
Experimental & physicochemical properties
LogP4.17
DensityRelative density (water = 1): 0.96
SolubilitySolubility in water, g/100ml at 25 °C: 0.0035 (very poor)
Flash Point113 °C c.c.
Boiling Point183 °C
Melting Point-38 °C
Vapor DensityRelative vapor density (air = 1): 8.9
Vapor PressureVapor pressure, Pa at 25 °C: 0.021
Physical DescriptionCOLOURLESS LIQUID.
Kovats Retention Index
1731.6；1731；1754；1731；1727；1727；1733；1734；1734；1734；1730；1732
1766
Collision Cross Section180.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2021866]
Physicochemical properties
- Melting point
- -32 °C · -32 °C
- Boiling point
- 305 °C · 305 °C (lit.)
- Density
- 0.962 g/mL · 0.962 g/mL at 25 °C (lit.)
- vapor pressure
- 0.021 Pa · 0.021Pa at 25℃
- refractive index
- 20 · n20/D 1.436(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol (Slightly)
- form
- Oil
- color
- Colourless
- Water Solubility
- 35 mg/L · 35mg/L at 25℃
- Cosmetics Ingredients Functions
- SOLVENTSKIN CONDITIONING - EMOLLIENTSKIN CONDITIONINGPLASTICISERFILM FORMING
- Cosmetic Ingredient Review (CIR)
- Dibutyl adipate (105-99-7)
- InChI
- 1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
- InChIKey
- XTJFFFGAUHQWII-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)CCCCC(=O)OCCCC
- LogP
- 4.007 · 4.007 (est)
- CAS DataBase Reference
- 105 · 105-99-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 K100DXP3 · F4K100DXP3
- NIST Chemistry Reference
- Hexanedioic acid, dibutyl ester(105-99-7)
- EPA Substance Registry System
- Dibutyl adipate (105-99-7)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 8 · GHS08,GHS09
- Signal word
- Warning
- Hazard statements
- 361 · H361-H411
- Precautionary statements
- 201 · P201-P202-P273-P280-P308+P313-P391-P405-P501
- PPE
- Eyeshields, Gloves
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39-24/25
- RIDADR
- 3082 · 3082
- WGK Germany
- 1 · 1
- RTECS
- 900000 · AV0900000
- TSCA
- TSCA listed
- HazardClass
- 9 · 9
- PackingGroup
- III
- HS Code
- 29171200 · 29171200
- Storage Class
- 10 · 10 - Combustible liquids
- Toxicity
- 50 oral · LD50 oral in rat: 12900mg/kg
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 84.9% (146 of 172) of all reports.
H411 (14.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 172 reports by companies from 5 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 146 of 172 reports by companies.；There are 3 notifications provided by 26 of 172 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
Chemical: Hexanedioic acid, dibutyl ester
Hexanedioic acid, 1,6-dibutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-dibutyl 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: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5939
Dibutyl adipate: 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
Fire HazardsCombustible.
UN ClassificationUN Hazard Class: 9; UN Pack Group: III
EPA Safer ChemicalChemical: Di-n-butyl adipate； Green circle - The chemical has been verified to be of low concern based on experimental and modeled data.
Hazard Classes and Categories
Aquatic Chronic 2 (14.5%)
Reproductive toxicity - Category 2；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
Safety & protection
Fire FightingUse water spray, dry powder.
First Aid Measures
Fresh air, rest.
Rinse skin with plenty of water or shower.
Rinse with plenty of water (remove contact lenses if easily possible).
Rinse mouth. Give one or two glasses of water to drink.
Safe StorageSeparated from strong oxidants and strong acids. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.
Spillage DisposalPersonal protection: protective gloves. Do NOT let this chemical enter the environment. Collect leaking liquid in sealable containers. Carefully collect remainder. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames.
Inhalation RiskEvaporation at 20 °C is negligible; a nuisance-causing concentration of airborne particles can, however, be reached quickly on spraying.
Skin PreventionProtective gloves.
Exposure PreventionPREVENT GENERATION OF MISTS!
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Short Term ExposureThe substance is mildly irritating to the skin.
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
Signs and Symptoms
Cough.
Redness.
ICSC Environmental DataThe substance is toxic to aquatic organisms. It is strongly advised not to let the chemical enter into the environment.
Regulatory information
Regulatory Information
Chemical: Hexanedioic acid, dibutyl ester
Hexanedioic acid, 1,6-dibutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-dibutyl 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: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5939
Dibutyl adipate: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- AV0900000
- ridadr
- 3082
- hs_code
- 29171200
- Toxicity
- LD50 oral in rat: 12900mg/kg
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS09
- safety_code
- 26-36/37/39-24/25
- hazard_class
- 9
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H361-H411
- REACH Registrations
- Active
- Precautionary statements
- P201-P202-P273-P280-P308+P313-P391-P405-P501
Chemistry & industry
Uses & manufacturing
Uses
CIR ingredient: Dibutyl Adipate
Plastics -> Typical concentration range in plastic materials -> 10.0 - 35.0%
U.S. Production2023: <50,000 lb；2022: <50,000 lb；2021: <50,000 lb；2020: <50,000 lb
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
Plastics -> Polymer Type -> PUR; PVC (soft)
Plastics -> Plasticisers
Cosmetics -> Plasticiser; Emollient; Film forming
General Manufacturing InformationHexanedioic acid, 1,6-dibutyl ester: ACTIVE
Applications
UsesDibutyl adipate is used in cosmetic formulations as a plasticizer, a skin-conditioning agent, and a solvent .
UsesDibutyl Adipate can be used as a plasticizer.
General DescriptionDibutyl adipate (DBA) is a plasticizer and a skin conditioning agent in cosmetics that is a mixture of a diester of butyl alcohol and adipic acid. It is soluble in water and organic solvents and does not absorb radiation in the ultraviolet region.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Dibutyl adipate is a fatty acid ester.
Related reactions
2 records
Linked notes
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