Morpholine, 4-methyl-, 4-oxide (CED0148554)

Record Information

Version

1.0

Creation Date

2016-05-19 04:39:09 UTC

Update Date

2026-08-22 20:29:58 UTC

Accession Number

CHEM014930

Identification

Common Name

Morpholine, 4-methyl-, 4-oxide

Class

Small Molecule

Description

Morpholine, 4-methyl-, 4-oxide belongs to the morpholines, a subclass of oxazinanes within the organic compounds. This organoheterocyclic compound has the chemical formula C5H11NO2 and an average molecular weight of 117.15 g/mol. In industrial applications, the compound serves as a surfactant (surface active agent), a cleaning agent, and a foamant. It has been identified in 11 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, electric hearing aids, adjustable resistors, and line transmission systems, among others. It is also present in household cleaning and consumer products, specifically within tobacco product cases, pipe accessories, and other smoking requisites. Additionally, the substance is found in drinking water and water supply, as well as in food, cookware, and food processing, specifically regarding the processing of meats. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methylmorpholine N-oxide	ChEBI
4-Methylmorpholine-4-oxide	ChEBI
N-Methylmorpholine 4-oxide	ChEBI
N-Methylmorpholine oxide	ChEBI
NMO	ChEBI
4-MMPNO	MeSH
NMO CPD	MeSH
N-Methylmorpholine N-oxide	MeSH

Chemical Formula

C₅H₁₁NO₂

Average Molecular Mass

117.148 g/mol

Monoisotopic Mass

117.079 g/mol

CAS Registry Number

7529-22-8

IUPAC Name

4-methylmorpholin-4-ium-4-olate

Traditional Name

N-methylmorpholine N-oxide

SMILES

C[N+]1([O-])CCOCC1

InChI Identifier

InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3

InChI Key

LFTLOKWAGJYHHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Morpholine
Trialkyl amine oxide
N-oxide
Dialkyl ether
Ether
Trisubstituted n-oxide
Azacycle
Oxacycle
Organooxygen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

morpholine N-oxide (CHEBI:52093 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	59.4 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.2	ChemAxon
logS	-0.29	ALOGPS
pKa (Strongest Basic)	3.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.11 m³·mol⁻¹	ChemAxon
Polarizability	12.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-e85903233985d72ef745	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-a67c349afd845056eba3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fxt-9300000000-951797e958472d764ba8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-c41acb25f5669db8337f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-e908718579f77c1d21f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-0f7febbd495aa34478b5	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2809.0	Log mg/kg	[1600:5000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
233	Brushes	Personal care & cosmetics	Not Available
490		Personal care & cosmetics	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
663	Sanitary Equipment	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Acetyl-CoA carboxylase	Q3V4E6	Zea mays	Predicted (SEA)	915.585
Click to view 3D structure	Tumor necrosis factor receptor superfamily member 16	Q9Z0W1	Mus musculus	Predicted (SEA)	958.713
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	7619.34
Click to view 3D structure	DNA-dependent protein kinase catalytic subunit	P78527	Humans	Predicted (SEA)	7679.9
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7767.09
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7779.86
Click to view 3D structure	Vanin 1	Q4KLZ0	Rattus norvegicus	Predicted (SEA)	2575.72
Click to view 3D structure	Biotinidase	P43251	Humans	Predicted (SEA)	2110.96
Click to view 3D structure	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Q15118	Humans	Predicted (SEA)	7711.2
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	P42338	Humans	Predicted (SEA)	7740.78
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	P42336	Humans	Predicted (SEA)	7760.4
Click to view 3D structure	Serine/threonine-protein kinase mTOR	P42345	Humans	Predicted (SEA)	7745.3
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	7762.11
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	7765.15
Click to view 3D structure	G-protein coupled receptor family C group 6 member A	Q8K4Z6	Mus musculus	Predicted (SEA)	4634.36
Click to view 3D structure	Hexokinase HKDC1	Q2TB90	Humans	Predicted (SEA)	7568.66
Click to view 3D structure	DNA-dependent protein kinase catalytic subunit	P97313	Mus musculus	Predicted (SEA)	2937.72
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	7754.56
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	7776.05
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	7766.94
Click to view 3D structure	Protein kinase C beta type	P05771	Humans	Predicted (SEA)	7753.0
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	O00329	Humans	Predicted (SEA)	7760.4
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	7763.67
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	Humans	Predicted (SEA)	7763.05
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7782.12