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CAS 78-66-0 3,6-Dimethyl-4-octyne-3,6-diol molecular structure lightbox
CAS RN: 78-66-0

3,6-Dimethyl-4-octyne-3,6-diol

  • Product code: SSC-187545
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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: 25g
  • 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 78-66-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

78-66-0 / 3,6-dimethyloct-4-yne-3,6-diol

Standard CAS: 78-66-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
78-66-0
Multi CAS
Yes
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
InChI
InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3
InChIKey
NUYADIDKTLPDGG-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid, Other Solid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.61
TPSA
40.46

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.2
Consensus LogP
1.22
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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