CAS 111-84-2 Nonane [Standard Material for GC] molecular structure

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CAS RN: 111-84-2

Nonane [Standard Material for GC]

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Product code: ICTS0281
Purity/Analytical Methods: >99.5%(GC)

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111-84-2 / nonane

NONANE | n-Nonane | Nonyl hydride

Standard CAS: 111-84-2 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

111-84-2

Multi CAS

Molecular Formula

C9H20

Molecular Weight

128.250000

Exact Mass

128.156501

SMILES

CCCCCCCCC

InChI

InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3

InChIKey

BKIMMITUMNQMOS-UHFFFAOYSA-N

Synonyms

NONANE n-Nonane Nonyl hydride Shellsol 140 DTXSID9025796

Physical Properties

Melting Point

-60 °F (NTP, 1992) -53.47 °C -51 °C -60 °F

Boiling Point

303.4 °F at 760 mmHg (NTP, 1992) 150.47 °C 149.00 to 152.00 °C. @ 760.00 mm Hg 150.8 °C 303 °F

Density

0.718 at 68 °F (USCG, 1999) - Less dense than water; will float 0.7176 g/cu cm at 20 °C Relative density (water = 1): 0.7 0.718 0.72

Physical Description

N-nonane appears as a clear colorless liquid with a sharp odor. Flash point 86 °F. Insoluble in water and less dense than water. Contact may irritate eyes and possibly injury the cornea. May irritate skin. Vapor inhalation may cause irritation. Prolonged inhalation may lead to breathing difficulty. Ingestion causes abdominal discomfort, nausea and diarrhea. Liquid Colorless liquid with a gasoline-like odor; [NIOSH] COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. Colorless liquid with a gasoline-like odor.

Appearance

Colorless liquid

State

Liquid

Storage Conditions

Fireproof. Separated from strong oxidants. Store in an area without drain or sewer access. Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Moisture sensitive.

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

Rotatable bonds

Molar refractivity

43.67

TPSA

0.0000

LogP / Solubility

WLOGP

3.76

MLOGP

3.3

XLogP3

4.5

Consensus LogP

3.85

Log S (ESOL)

-2.61

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.32

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-4.33

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-0.83

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Flammable Irritant Health Hazard Environmental Hazard

Signal

Danger

GHS Hazard Statements

H226 (65.8%): Flammable liquid and vapor [Warning Flammable liquids] H304 (65.3%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315 (55%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (53.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (29.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P316, P317, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

DOT ID (UN/NA Number)

1920

Hazard Class/Division

Packing Group

III

Nonane [Standard Material for GC]

Product Availability

111-84-2 / nonane

Basic Information

Physical Properties

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

Safety & Transport

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