CAS RN: 111-86-4
n-Octylamine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: ICTO0045
- Purity/Analytical Methods: >98.0%(GC)(T)
111-86-4 / octan-1-amine
Octylamine | octan-1-amine | N-OCTYLAMINE
Basic Information
CAS
111-86-4
Multi CAS
No
Molecular Formula
C8H19N
Molecular Weight
129.240000
Exact Mass
129.151750
SMILES
CCCCCCCCN
InChI
InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
InChIKey
IOQPZZOEVPZRBK-UHFFFAOYSA-N
Synonyms
Octylamine
octan-1-amine
N-OCTYLAMINE
1-Aminooctane
1-Octanamine
Physical Properties
Physical Description
Octanamine appears as a yellow liquid with an ammonia-like odor. Insoluble in water and less dense than water. Hence floats on water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
Liquid
Yellow liquid with an ammoniacal odor; [CAMEO] Clear colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.43
TPSA
26.02
LogP / Solubility
WLOGP
2.31
MLOGP
2.02
XLogP3
3.1
Consensus LogP
2.48
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-1.87
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
Corrosive
Acute Toxic
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H226 (95.9%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (72.4%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (27.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (18.6%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P361+P364, P362+P364, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501
P210, P233, P240, P241, P242, P243, P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P370+P378, P391, P403+P235, P405, and P501
