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CAS 10547-96-3 2,2-Diisobutyl-1,3-propanediol molecular structure lightbox
CAS RN: 10547-96-3

2,2-Diisobutyl-1,3-propanediol

  • Product code: SSC-007200
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 10547-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

10547-96-3 / 2,2-bis(2-methylpropyl)propane-1,3-diol

2,2-Diisobutyl-1,3-propanediol | DTXSID40398392 | RefChem:243324

Standard CAS: 10547-96-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10547-96-3
Multi CAS
No
Molecular Formula
C11H24O2
Molecular Weight
188.310000
Exact Mass
188.177630
SMILES
CC(C)CC(CC(C)C)(CO)CO
InChI
InChI=1S/C11H24O2/c1-9(2)5-11(7-12,8-13)6-10(3)4/h9-10,12-13H,5-8H2,1-4H3
InChIKey
PTRCHMOHGGDNIJ-UHFFFAOYSA-N
Synonyms
2,2-Diisobutyl-1,3-propanediol DTXSID40398392 RefChem:243324 DTXCID70349251 2,2-Dihydroxy-2,2-diisobutylpropane

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.51
TPSA
40.46

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
2.3
Consensus LogP
2.05
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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