![CAS 1731-84-6 Methyl Nonanoate [Standard Material for GC] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/s0307-jpgcontextbwfzdgvyfhjvb3r8mjmwmtj8aw1hz2uvanblz3xondmvagrilzg5mziymdc1ntg2odyvuzazmdcuanbnfdvim2mxztnhy2i2y2qzmwzlytfjnziwytrmnzq0ytnmnjazzdmyywzimjaymwuzytlhyjiwotexzgi2mti4otk.jpeg)
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1731-84-6 / methyl nonanoate
Basic Information
CAS
1731-84-6
Multi CAS
No
Molecular Formula
C10H20O2
Molecular Weight
172.260000
Exact Mass
172.146330
SMILES
CCCCCCCCC(=O)OC
InChI
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
InChIKey
IJXHLVMUNBOGRR-UHFFFAOYSA-N
Physical Properties
Melting Point
-35 °C
Boiling Point
213.00 to 214.00 °C. @ 760.00 mm Hg
Density
0.870-0.879
Physical Description
Clear colorless liquid with an ester-like odor;
Liquid
colourless to pale yellow oily liquid with a wine, coconut odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
50.01
TPSA
26.3
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
4.1
Consensus LogP
3.19
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-1.7
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
Not Classified
Reported as not meeting GHS hazard criteria by 98 of 98 companies. For more detailed information, please visit ECHA C&L website.
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