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CAS 126-71-6 Triisobutyl phosphate molecular structure lightbox
CAS RN: 126-71-6

Triisobutyl phosphate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260402 5ml / 25ml / 100ml / 500ml / 2.5L / 10L Confirm by inquiry Shandong, Shanghai, Chongqing, Hebei Inquiry
  • Product code: starshine_CAS126-71-6
  • Purity/Analytical Methods: >99.0%
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126-71-6 / tris(2-methylpropyl) phosphate

Standard CAS: 126-71-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
126-71-6
Multi CAS
No
Molecular Formula
C12H27O4P
Molecular Weight
266.310000
Exact Mass
266.164696
SMILES
CC(C)COP(=O)(OCC(C)C)OCC(C)C
InChI
InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
InChIKey
HRKAMJBPFPHCSD-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid Clear colorless liquid; Insoluble in water (265 mg/L at 25 deg C); [IUCLID]
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
69.98
TPSA
44.76

LogP / Solubility

WLOGP
4.11
MLOGP
3.63
XLogP3
3.5
Consensus LogP
3.75
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (90.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H412 (35.6%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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