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CAS 112-91-4 oleonitrile molecular structure lightbox
CAS RN: 112-91-4

oleonitrile

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  • Product code: starshine_CAS112-91-4
  • Purity/Analytical Methods: >99.0%
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112-91-4 / (Z)-octadec-9-enenitrile

9-Octadecenenitrile | DTXSID80274489 | RefChem:313227

Standard CAS: 112-91-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
112-91-4
Multi CAS
Yes
Molecular Formula
C18H33N
Molecular Weight
263.500000
Exact Mass
263.261300
SMILES
CCCCCCCC/C=C\CCCCCCCC#N
InChI
InChI=1S/C18H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-17H2,1H3/b10-9-
InChIKey
UIAMCVSNZQYIQS-KTKRTIGZSA-N
Synonyms
9-Octadecenenitrile DTXSID80274489 RefChem:313227 DTXCID50225968 OCTADEC-9-ENENITRILE

Physical Properties

Melting Point
-1 °C
Density
0.848 @ 17 °C/17 °C
Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.83
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
85.07
TPSA
23.79

LogP / Solubility

WLOGP
6.55
MLOGP
5.77
XLogP3
7.1
Consensus LogP
6.47
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (94.6%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501

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