Di-2-ethylhexyl sebacate
Basic information
- CAS
122-62-3- Standard SMILES
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC- InChIKey
VJHINFRRDQUWOJ-UHFFFAOYSA-N- Molecular formula
- C26H50O4
- Average molar mass
- 426.7 g/mol
- Monoisotopic mass
- 426.37091007
Overview
See also: Dioctyl decanedioate (annotation moved to).
Names & identifiers
- Preferred name
- Di-2-ethylhexyl sebacate
- IUPAC
- bis(2-ethylhexyl) decanedioate
- English name
- Bis(2-ethylhexyl) sebacate
- Molecular formula
- C26H50O4
- Molecular weight
- 426.67
Names & synonyms
Di-2-ethylhexyl sebacateDi(2-ethylhexyl)sebacateRefChem:919976bis(2-ethylhexyl sebacate)bis(2-ethylhexyl)sebacateentDEHSBIS(2-ETHYLHEXYL) SEBACATEBis(2-ethylhexyl) decanedioateBis(2-ethylhexyl)sebacateBisoflexDi(2-ethylhexyl) sebacateOctoil S
Show more names
DosDIOCTYL SEBACATEsebacateDIETHYLHEXYL SEBACATE2-Ethylhexyl sebacate
PlexolBisoflex DOSMonoplex DOSReolube DOSStaflex DOSEdenol 888Decanedioic acid, bis(2-ethylhexyl) esterSebacic acid, bis(2-ethylhexyl) ester
Database identifiers
- CAS
122-62-3、29590-28-1- PubChem CID
- 31218
- DTXSID
DTXSID7025055- ChEMBL
CHEMBL3187356- UNII
- U9LS47Q72Q
- Nikkaji
- J3.617J
Properties
Computed structural properties
- XLogP
- 9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 23
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 370
Experimental & physicochemical properties
Polymers
Plastics -> Plasticisers
Plastics -> PUR; PVC (soft)
Cosmetics
Cosmetic ingredients (Diethylhexyl Sebacate) -> CIR (Cosmetic Ingredient Review)
Film forming; Plasticiser; Emollient
Plasticizers
Plasticizer
Plasticizer
Collision Cross Section224.2 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7025055]
Physicochemical properties
- Melting point
- 48 °C · −48 °C (−54 °F; 225 K)
- Boiling point
- 256 °C · 256 °C (493 °F; 529 K) at 0.7 kPa
- Density
- 0.9 of · 0.9 of water[vague]
- vapor pressure
- 0.01 hPa · <0.01 hPa (20 °C)
- refractive index
- 1.45 · 1.45
- Flash point
- 210 °C · 210 °C (410 °F; 483 K) open cup
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- -
- tsca
- TSCA listed
- rtecs
- VS1000000
- hs_code
- 29171390
- Toxicity
- mouse,LD50,oral,9500mg/kg (9500mg/kg),"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- Hazardous Substances Data
- 122-62-3(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Uses
CIR ingredient: Diethylhexyl Sebacate
Plastics -> Typical concentration range in plastic materials -> 10.0 - 35.0%
Use Classification
Cosmetics -> Film forming; Plasticiser; Emollient
Plastics -> Polymer Type -> PUR; PVC (soft)
Plastics -> Plasticisers
Applications
UsesBis(2-ethylhexyl) sebacate is used as a plasticizer. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.
UsesBEHS was used in preparing PVC-membrane anionic-surfactants-selective electrodes.
UsesIn vacuum pumps.
General DescriptionClear pale yellow liquid with a mild odor. Insoluble in water.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…