Triton X-100 repeating unit

Athanor · official

C₁₆H₂₆O₂ · 250.38 g/mol

IUPAC name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol

Also called octylphenol ethoxylate, Triton, nonionic detergent, NP-40 analogue

Reagents Rings

Open in Athanor

Drawn from its SMILES with RDKit

WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation · Very toxic to aquatic life

Names and identifiers

IUPAC name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
Synonyms: octylphenol ethoxylate, Triton, nonionic detergent
+ 39 more
NP-40 analogue, Triton X 100, DTXSID8034085, RefChem:1100551, DTXCID901325284, Octoxinol, 4-tert-Octylphenol Monoethoxylate, Octoxynol-1, Triton X, Ethanol, 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-, 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol, Octoxynol 1, 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol, Igepal CA-210, 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol, 20CAX7IO75, 2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol, NSC-5259, 2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethanol, 2-[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]ethanol, PDSP1_001087, AT25387, Triton,(-), NCGC00091012-01, Ethanol,1,3,3-tetramethylbutyl)phenoxy]-, Triton? X-100, P-TERT-OCTYLPHENYL (2-HYDROXYETHYL)ETHER, DSSTox_CID_14085, DSSTox_RID_79110, DSSTox_GSID_34085, Ethanol, 2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)-, Triton x-45, Hyonic pe-250, Triton X-102, CAS-9002-93-1, Octylphenol Ethoxylate, 2-(4-tert-Octylphenoxy)ethanol, Ethanol, octylphenoxy-, Triton X 102
Molecular formula: C₁₆H₂₆O₂
Empirical formula: C₈H₁₃O
Molecular weight: 250.38 g/mol
Exact mass: 250.19328
CAS number: 9002-93-1
PubChem CID: 5590
Canonical SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO
Isomeric SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO
InChI: InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 18
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0.62
H-bond donors: 1
H-bond acceptors: 2
Rotatable bonds: 5 computed here · PubChem 6
TPSA (Å²): 29.5
Formal charge: 0
XLogP3: 4.6 PubChem
Complexity: 232 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C76.75%
H10.47%
O12.78%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 3.77 Crippen (Wildman and Crippen 1999)
log S (water solubility): -3.69 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.05 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 250.38
log P ≤ 5 (Crippen): 3.77
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 39 company reports to ECHA. Source [1].

Harmful or irritant
Environmental hazard

H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
H400Very toxic to aquatic life

Precautionary statements: P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Safety data sheets on the supplier’s page: Aladdin Scientific, Glentham Life Sciences Ltd., Smolecule.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.