2-Pyrrolidinone, 1-octyl- (CED0182993)

Record Information

Version

1.0

Creation Date

2016-05-19 03:38:26 UTC

Update Date

2026-08-18 20:47:58 UTC

Accession Number

CHEM011419

Identification

Common Name

2-Pyrrolidinone, 1-octyl-

Class

Small Molecule

Description

2-Pyrrolidinone, 1-octyl- is an organic compound with the formula C12H23NO and an average molecular weight of 197.32 g/mol. 2-Pyrrolidinone, 1-octyl- belongs to the n-alkylpyrrolidines, a subclass of pyrrolidines within the organic compounds. In industrial applications, this substance serves several roles, functioning as a surfactant, cleaning agent, softener, conditioner, foamant, and plasticizer. The compound has been identified in three recorded sources: soap dispensers within household cleaning and consumer products, food contact materials in food and food processing, and drinking water. Recorded routes of exposure to the compound include oral intake, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Octyl-2-pyrrolidone	MeSH

Chemical Formula

C₁₂H₂₃NO

Average Molecular Mass

197.322 g/mol

Monoisotopic Mass

197.178 g/mol

CAS Registry Number

2687-94-7

IUPAC Name

1-octylpyrrolidin-2-one

Traditional Name

2-pyrrolidinone, 1-octyl-

SMILES

CCCCCCCCN1CCCC1=O

InChI Identifier

InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3

InChI Key

WPPOGHDFAVQKLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-alkylpyrrolidines

Direct Parent

N-alkylpyrrolidines

Alternative Parents

Substituents

Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carboxylic acid derivative
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.34 g/L	ALOGPS
logP	3.24	ALOGPS
logP	2.75	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	59.43 m³·mol⁻¹	ChemAxon
Polarizability	25.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0002-0900000000-8ca6f62aaf62c3e49868	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ot-5900000000-e9ffade2f69da7c984dc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9100000000-4fab434c651d29b7979f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1900000000-5c61b4499bffca025416	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-5900000000-9563a3b291feab044976	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-9000000000-aee26b0485457aec0e60	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
2055.0	Log mg/kg	[1200:3700]	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
490		Personal care & cosmetics	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
639	Degreasing Leather	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	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	80.3404
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	67.9624
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	51.0691
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	85.712
Click to view 3D structure	Calpain-2 catalytic subunit	P43367	Sus scrofa	Predicted (SEA)	15.9591
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	34.8764
Click to view 3D structure	Guanine nucleotide-binding protein G(o) subunit alpha	P09471	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	37.1341
Click to view 3D structure	Guanine nucleotide-binding protein G(i) subunit alpha-1	P63096	Humans	Predicted (SEA)	2.17978
Click to view 3D structure	Galanin receptor type 3	O60755	Humans	Predicted (SEA)	4.28171
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	295.827
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	874.091
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	1195.69
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	784.253
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P12657	Mus musculus	Predicted (SEA)	1.94623
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	4.43741
Click to view 3D structure	3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7	P56937	Humans	Predicted (SEA)	2.80257
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	13.7015
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	494.81
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	1285.99
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	86.0234
Click to view 3D structure	Tyrosine-protein kinase receptor TYRO3	Q06418	Humans	Predicted (SEA)	1512.07
Click to view 3D structure	Peripheral plasma membrane protein CASK	O14936	Humans	Predicted (SEA)	268.736
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	88.281
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	864.438