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CAS 690-37-9 2,4,4-Trimethyl-2-pentanol molecular structure lightbox
CAS RN: 690-37-9

2,4,4-Trimethyl-2-pentanol

  • Product code: SSC-178631
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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: 1g
  • 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 690-37-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

690-37-9 / 2,4,4-trimethylpentan-2-ol

Standard CAS: 690-37-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
690-37-9
Multi CAS
No
Molecular Formula
C8H18O
Molecular Weight
130.230000
Exact Mass
130.135765
InChI
InChI=1S/C8H18O/c1-7(2,3)6-8(4,5)9/h9H,6H2,1-5H3
InChIKey
BSYJHYLAMMJNRC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.37
TPSA
20.23

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately 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)
-1.96

Drug-likeness / Medicinal Chemistry

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

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