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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
29171-20-8 / 3,7-dimethyloct-6-en-1-yn-3-ol
Basic Information
CAS
29171-20-8
Multi CAS
No
Molecular Formula
C10H16O
Molecular Weight
152.230000
Exact Mass
152.120115
InChI
InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3
InChIKey
YWTIDNZYLFTNQQ-UHFFFAOYSA-N
Physical Properties
Melting Point
-58.00 to -56.00 °C. @ 760.00 mm Hg
Boiling Point
198.00 to 199.00 °C. @ 760.00 mm Hg
Physical Description
Colorless to light yellow liquid with a floral odor
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.12
TPSA
20.23
LogP / Solubility
WLOGP
2.12
MLOGP
1.86
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.15
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
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- Purity/Analytical method: >90.0%(GC)
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