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CAS 594-83-2 2,3,3-TRIMETHYL-2-BUTANOL molecular structure lightbox
CAS RN: 594-83-2

2,3,3-TRIMETHYL-2-BUTANOL

  • Product code: SSC-167863
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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: 0.1g, 0.25g, 1g, 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 594-83-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry

594-83-2 / 2,3,3-trimethylbutan-2-ol

Standard CAS: 594-83-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
594-83-2
Multi CAS
No
Molecular Formula
C7H16O
Molecular Weight
116.200000
Exact Mass
116.120115
InChI
InChI=1S/C7H16O/c1-6(2,3)7(4,5)8/h8H,1-5H3
InChIKey
OKXVARYIKDXAEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.75
TPSA
20.23

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
1.9
Consensus LogP
1.76
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-2.15

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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