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CAS 21964-44-3 1-Nonen-3-ol molecular structure lightbox
CAS RN: 21964-44-3

1-Nonen-3-ol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251102 1ml / 5ml / 25ml Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
  • Product code: ICTN0451
  • Purity/Analytical Methods: >97.0%(GC)
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21964-44-3 / non-1-en-3-ol

Standard CAS: 21964-44-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
21964-44-3
Multi CAS
No
Molecular Formula
C9H18O
Molecular Weight
142.240000
Exact Mass
142.135765
SMILES
CCCCCCC(C=C)O
InChI
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3
InChIKey
DWUPJMHAPOQKGJ-UHFFFAOYSA-N

Physical Properties

Boiling Point
195.00 °C. @ 760.00 mm Hg

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.96
TPSA
20.23

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
3.1
Consensus LogP
2.6
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
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)
-1.81

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

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