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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1117-55-1 / hexyl octanoate
Hexyl octanoate | Hexyl caprylate | n-Hexyl caprylate
Basic Information
CAS
1117-55-1
Multi CAS
Yes
Molecular Formula
C14H28O2
Molecular Weight
228.370000
Exact Mass
228.208930
SMILES
CCCCCCCC(=O)OCCCCCC
InChI
InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKey
PBGWNXWNCSSXCO-UHFFFAOYSA-N
Synonyms
Hexyl octanoate
Hexyl caprylate
n-Hexyl caprylate
OCTANOIC ACID, HEXYL ESTER
Hexyl octylate
Physical Properties
Melting Point
-31 °C
Density
0.857-0.864(d20/4)
Physical Description
Liquid
colorless liquid with a fresh vegetable, fruity odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.93
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
68.48
TPSA
26.3
LogP / Solubility
WLOGP
4.47
MLOGP
3.94
XLogP3
5.3
Consensus LogP
4.57
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble
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)
-0.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 283 of 283 companies. For more detailed information, please visit ECHA C&L website.
