Basic information
- Standard SMILES
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1- InChIKey
AIOCLJDAYKBSTO-UHFFFAOYSA-N- Molecular formula
- C36H66O12
- Average molar mass
- 690.9 g/mol
- Monoisotopic mass
- 690.45542755
Names & identifiers
- Preferred name
- Triton X-100.11
- IUPAC
- 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
- English name
- OCTOXYNOL-11
- Molecular formula
- C36H66O12
- Molecular weight
- 690.9
Names & synonyms
Triton X-100.11DTXSID101018300RefChem:1100552DTXCID101476518Octoxynol-11108437-62-32-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol32-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21,24,27,30-decaoxadotriacontan-1-ol2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol32-((1',1',3',3'-tetramethyl(butyl)phenoxy)-3,6,9,12,15,18,21,24,27,30-decaoxahexacosan-1-ol3,6,9,12,15,18,21,24,27,30-Decaoxadotriacontan-1-ol, 32-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-
Database identifiers
- CAS
108437-62-3- PubChem CID
- 454542
- DTXSID
DTXSID101018300- Nikkaji
- J1.568.371F
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 36
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 668
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (Octoxynol-11) -> CIR (Cosmetic Ingredient Review)
Emulsifying; Surfactant
Physicochemical properties
- Boiling point
- 694.2 · 694.2±55.0 °C(Predicted)
- Density
- 1.056 · 1.056±0.06 g/cm3(Predicted)
- pka
- 14.36 · 14.36±0.10(Predicted)
- Cosmetic Ingredient Review (CIR)
- -11 · OCTOXYNOL-11 (108437-62-3)
- EWG's Food Scores
- 4 · 4-8
- FDA UNII
- 994 V0M6 · SQL994V0M6
Safety & regulation
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
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Octoxynol-11
Use ClassificationCosmetics -> Emulsifying; Surfactant
Suppliers1 total
安徽伟禾化工科技有限责任公司13505592528 13505592528
Related reactions
0 records
No reaction records under the current filter.
Linked notes
Loading…