Ethanol, 2,2'-(butylimino)bis- (CED0044873)

Record Information

Version

1.0

Creation Date

2016-05-19 02:57:04 UTC

Update Date

2026-08-24 18:13:05 UTC

Accession Number

CHEM009030

Identification

Common Name

Ethanol, 2,2'-(butylimino)bis-

Class

Small Molecule

Description

Ethanol, 2,2'-(butylimino)bis- is an organic nitrogen compound with the formula C8H19NO2 and an average molecular weight of 161.25 g/mol. Ethanol, 2,2'-(butylimino)bis- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. In industrial applications, this compound serves as a pH regulating agent. The substance is found in or released from nine recorded sources. These include food contact materials used in food, food processing, and cookware. Within the category of household cleaning and consumer products, it is associated with soap detergents, bleaching agents, and perfumes within detergents and soaps. Additionally, it is found in electrical and electronic equipment, specifically in line transmission systems, hybrid capacitors, fixed capacitors and their manufacture, electrodes, and conductors or conductive bodies characterised by the conductive materials. Recorded routes of exposure for ethanol, 2,2'-(butylimino)bis- include oral ingestion, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₉NO₂

Average Molecular Mass

161.245 g/mol

Monoisotopic Mass

161.142 g/mol

CAS Registry Number

102-79-4

IUPAC Name

2-[butyl(2-hydroxyethyl)amino]ethan-1-ol

Traditional Name

ethanol, 2,2'-(butylimino)bis-

SMILES

CCCCN(CCO)CCO

InChI Identifier

InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3

InChI Key

GVNHOISKXMSMPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	284 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.13	ChemAxon
logS	0.25	ALOGPS
pKa (Strongest Acidic)	15.29	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	46.45 m³·mol⁻¹	ChemAxon
Polarizability	19.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-4dcf5e97f00224122c90	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fu-3900000000-d561c15ae4689895c8cb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-5bb9d629bb5e363b4c1e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-2a760071ca1168aac235	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1900000000-87f09a599b0694e6e4b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0r03-9200000000-0c4d06a89b83fbb19af9	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
2172.0	Log mg/kg	[1200:3900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
494	Food contact materials	Food, food processing & cookware	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	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	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	30.5947
Click to view 3D structure	Probable alpha-glucosidase Os06g0675700	Q653V7	Oryza sativa Japonica Group	Predicted (SEA)	1.86838
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	7.00643
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	705.703
Click to view 3D structure	Lysosomal alpha-glucosidase	Q6P7A9	Rattus norvegicus	Predicted (SEA)	5.3716
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1395.21
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	605.122
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	3.89246
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	29.5049
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	637.585
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	289.988
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	1472.67
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2003.61
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	1468.47
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	832.753
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	824.423
Click to view 3D structure	Lysosomal alpha-glucosidase	P10253	Humans	Predicted (SEA)	7.39568
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	3690.75
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	46.8652
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	4339.08
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	1912.13
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	3543.7
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	9.03051
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	2794.71