Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 25g, 100g, 500g, 1000g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 1000g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
1125-21-9 / 2,6,6-trimethylcyclohex-2-ene-1,4-dione
Ketoisophorone | 2,6,6-Trimethyl-2-cyclohexene-1,4-dione | 2,6,6-Trimethylcyclohex-2-ene-1,4-dione
Basic Information
CAS
1125-21-9
Multi CAS
No
Molecular Formula
C9H12O2
Molecular Weight
152.190000
Exact Mass
152.083730
SMILES
CC1=CC(=O)CC(C1=O)(C)C
InChI
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChIKey
AYJXHIDNNLJQDT-UHFFFAOYSA-N
Synonyms
Ketoisophorone
2,6,6-Trimethyl-2-cyclohexene-1,4-dione
2,6,6-Trimethylcyclohex-2-ene-1,4-dione
keto-Isophorone
2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-
Physical Properties
Melting Point
21 °C
Boiling Point
92.00 to 94.00 °C. @ 11.00 mm Hg
Physical Description
Solid
White to colourless solid; Woody, musty sweet, aroma
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.56
H-bond acceptors
2
Molar refractivity
42.17
TPSA
34.14
LogP / Solubility
WLOGP
1.5
MLOGP
1.31
XLogP3
1
Consensus LogP
1.27
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (85.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H317 (13.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501
