Dioctyl decanedioate
Basic information
- CAS
122-62-3- Standard SMILES
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC- InChIKey
MIMDHDXOBDPUQW-UHFFFAOYSA-N- Molecular formula
- C26H50O4
- Average molar mass
- 426.7 g/mol
- Monoisotopic mass
- 426.37091007
Names & identifiers
- Preferred name
- Dioctyl decanedioate
- IUPAC
- dioctyl decanedioate
- English name
- Sebacic acid di-n-octyl ester
- Molecular formula
- C26H50O4
- Molecular weight
- 426.67
Names & synonyms
Di-n-octyl sebacateDioctyl decanedioateDecanedioic acid, dioctyl esterWitamol 500Sebacic acid, dioctyl esterDTXSID0047537CG4EO6A0O2UNII-CG4EO6A0O2EINECS 219-411-3NSC-16205DTXCID8027537NSC 16205
Show more names
decanedioicaciddioctylesterSynoflex? DOSioctyldecanedioateSEBACIC ACID DI-N-OCSebacic acid dioctyl
DECANEDIOIC ACID, 1,10-DIOCTYL ESTERRefChem:134498122-62-3Bis(2-ethylhexyl) ester, decanedionic acidBis(2-ethylhexyl) ester, sebacic acidBis-(2-ethylhexyl)ester kyseliny sebakoveBis-(2-ethylhexyl)ester kyseliny sebakove [Czech]Decanedioic acid, di-(2-ethylhexyl) ester
Database identifiers
- CAS
122-62-3、2432-87-3- PubChem CID
- 75516
- DTXSID
DTXSID0047537- ChEMBL
CHEMBL3187412- UNII
- CG4EO6A0O2
- EC Number
- 219-411-3
- Nikkaji
- J45.498B
Properties
Computed structural properties
- XLogP
- 9.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 25
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 345
Experimental & physicochemical properties
CosmeticsPlasticiser; Film forming; Emollient
Density0.914 @ 20°C
Melting Point-48 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionCBI
Collision Cross Section224.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0047537]
Physicochemical properties
- Melting point
- 18 °C · 18°C
- Boiling point
- 256 ℃ · 256℃
- Density
- 0.912 · 0.912
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.451 · 1.451
- Flash point
- 210 ℃ · 210℃
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Decanedioic acid, dioctyl ester
Decanedioic acid, dioctyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Decanedioic acid, dioctyl 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)
REACH registered substance: Dioctyl sebacate (EC: 219-411-3)
Decanedioic acid, dioctyl 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
Hazard Classes and CategoriesNot Classified
Safety & protection
Protective Action Criteria (PAC)
30 [mg/m3]
560 [mg/m3]
3400 [mg/m3]
Safety data
- wgk
- WGK 3
- Signal word
- Warning
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesOther
Household ProductsInformation on 1 consumer products that contain Dioctyl sebacate in the following categories is provided:
Use ClassificationCosmetics -> Plasticiser; Film forming; Emollient
General Manufacturing InformationAll Other Chemical Product and Preparation Manufacturing
Applications
UsesDioctyl sebacate is used as a plasticizer.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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