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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
113486-29-6 / 3-methylnonane-2,4-dione
3-Methyl-2,4-nonanedione | 2,4-Nonanedione, 3-methyl- | 854O7EVF99
Basic Information
CAS
113486-29-6
Multi CAS
Yes
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
SMILES
CCCCCC(=O)C(C)C(=O)C
InChI
InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3
InChIKey
BGVBGAIWXAXBLP-UHFFFAOYSA-N
Synonyms
3-Methyl-2,4-nonanedione
2,4-Nonanedione, 3-methyl-
854O7EVF99
FEMA NO. 4057
DTXSID10869569
Physical Properties
Boiling Point
235.00 to 236.00 °C. @ 760.00 mm Hg
Density
0.923-0.927
Physical Description
Colourless to yellowish liquid; Fruity aroma with vanilla top notes
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
48.99
TPSA
34.14
LogP / Solubility
WLOGP
2.36
MLOGP
2.07
XLogP3
2.3
Consensus LogP
2.24
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.45
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)
-2.08
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
2
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 98 of 99 companies (only 1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
