CAS RN: 1669-44-9
3-Octen-2-one
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTO0252
- Purity/Analytical Methods: >96.0%(GC)
1669-44-9 / (E)-oct-3-en-2-one
Basic Information
CAS
1669-44-9
Multi CAS
No
Molecular Formula
C8H14O
Molecular Weight
126.200000
Exact Mass
126.104465
SMILES
CCCC/C=C/C(=O)C
InChI
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
InChIKey
ZCFOBLITZWHNNC-VOTSOKGWSA-N
Physical Properties
Boiling Point
100.00 °C. @ 18.00 mm Hg
Density
0.834-0.839
Physical Description
Colorless liquid with a pleasant odor;
Colourless liquid; earthy, fruity blueberry note
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
39.35
TPSA
17.07
LogP / Solubility
WLOGP
2.32
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-1.84
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)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (93.2%): Flammable liquid and vapor [Warning Flammable liquids]
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
