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 |
112-58-3 / 1-hexoxyhexane
Dihexyl ether | Hexyl ether | Hexane, 1,1'-oxybis-
Basic Information
CAS
112-58-3
Multi CAS
No
Molecular Formula
C12H26O
Molecular Weight
186.330000
Exact Mass
186.198365
SMILES
CCCCCCOCCCCCC
InChI
InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKey
BPIUIOXAFBGMNB-UHFFFAOYSA-N
Synonyms
Dihexyl ether
Hexyl ether
Hexane, 1,1'-oxybis-
N-Hexyl ether
DI-N-HEXYL ETHER
Physical Properties
Physical Description
Liquid
Clear colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
1
Molar refractivity
59.1
TPSA
9.23
LogP / Solubility
WLOGP
4.16
MLOGP
3.66
XLogP3
4.7
Consensus LogP
4.17
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.9
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
Safety & Transport
GHS Hazard Statements
H413 (90.5%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
