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 | Beijing | Inquiry |
143-13-5 / nonyl acetate
Basic Information
CAS
143-13-5
Multi CAS
No
Molecular Formula
C11H22O2
Molecular Weight
186.290000
Exact Mass
186.161980
SMILES
CCCCCCCCCOC(=O)C
InChI
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
InChIKey
GJQIMXVRFNLMTB-UHFFFAOYSA-N
Physical Properties
Melting Point
-26 °C
Boiling Point
406.4 to 413.6 °F at 760 mmHg (USCG, 1999)
212.00 °C. @ 760.00 mm Hg
Density
0.8785 at 59 °F (USCG, 1999) - Less dense than water; will float
0.864-0.868
Physical Description
Nonyl acetate is a colorless liquid with a pungent odor of mushrooms. Less dense than water and insoluble in water. Hence floats on water. (USCG, 1999)
Liquid
colourless liquid with a floral, fruity odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
54.63
TPSA
26.3
LogP / Solubility
WLOGP
3.3
MLOGP
2.9
XLogP3
4
Consensus LogP
3.4
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.57
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)
-1.51
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
Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (83.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
