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: 25ml
- 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 |
|---|---|---|---|---|
| 25ml | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
502-47-6 / 3,7-dimethyloct-6-enoic acid
Basic Information
CAS
502-47-6
Multi CAS
No
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
InChI
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
InChIKey
GJWSUKYXUMVMGX-UHFFFAOYSA-N
Physical Properties
Melting Point
257 °C
Boiling Point
121.00 to 122.00 °C. @ 1.00 mm Hg
Density
0.920-0.926 (20°)
Physical Description
Liquid;
Solid
Colourless liquid; smokey, whisky aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.08
TPSA
37.3
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
3
Consensus LogP
2.78
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-1.74
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
