CAS RN: 3796-70-1
Geranylacetone
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS3796-70-1
- Purity/Analytical Methods: >99.0%
3796-70-1 / 6,10-dimethylundeca-5,9-dien-2-one
Basic Information
CAS
3796-70-1
Multi CAS
Yes
Molecular Formula
C13H22O
Molecular Weight
194.310000
Exact Mass
194.167065
InChI
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3
InChIKey
HNZUNIKWNYHEJJ-UHFFFAOYSA-N
Physical Properties
Density
0.861-0.873
Physical Description
Colourless slightly yellow liquid; fresh floral but penetrating sweet-rosey aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
62.34
TPSA
17.07
LogP / Solubility
WLOGP
4.05
MLOGP
3.56
XLogP3
3.7
Consensus LogP
3.77
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03
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
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