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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
588-67-0 / butoxymethylbenzene
Basic Information
CAS
588-67-0
Multi CAS
No
Molecular Formula
C11H16O
Molecular Weight
164.240000
Exact Mass
164.120115
InChI
InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKey
MAYUYFCAPVDYBQ-UHFFFAOYSA-N
Physical Properties
Boiling Point
220.00 to 224.00 °C. @ 744.00 mm Hg
Density
0.928-0.933 (10°)
Physical Description
Colourless liquid with a sweet, floral, somewhat pungent, aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
51.01
TPSA
9.23
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-1.59
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
1.5
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- Product Code: SSC-076123
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