1-(4-butylphenyl)ethanone (CED0188908)

Record Information

Version

1.0

Creation Date

2026-08-18 18:54:18 UTC

Update Date

2026-08-18 18:54:18 UTC

Accession Number

CHEM166381

Identification

Common Name

1-(4-butylphenyl)ethanone

Class

Small Molecule

Description

1-(4-butylphenyl)ethanone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C12H16O and an average molecular weight of 176.25 g/mol. This substance is further classified as an organic oxygen compound and an organooxygen compound.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆O

Average Molecular Mass

176.250 g/mol

Monoisotopic Mass

176.120 g/mol

CAS Registry Number

37920-25-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3

InChI Key

MQESVSITPLILCO-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0036-5900000000-0636e9958de5781765f3	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1900000000-2956e29ff0c3f8c8bbe0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-5900000000-0d3b3bd811c7cda14aa3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-5900000000-15a489514f8e8a8e5d02	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-43f458e8bf1f5174aec3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-8de177afc7ec9208c43f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-9800000000-1f46cef514ec73392b20	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
2722.0	Log mg/kg	[1500:4800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
630	Toys	Recreation & sports surfaces	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	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	Troponin C, slow skeletal and cardiac muscles	P63316	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	7.94062
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	37.6012
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	91.0836
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	148.069
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	95.5988
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	92.6406
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase O	Q16827	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	137.17
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	118.954
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	24.4447
Click to view 3D structure	Sphingosine 1-phosphate receptor 3	Q99500	Humans	Predicted (SEA)	16.2705
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	89.838
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	238.219
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	12.7673
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	31.8403
Click to view 3D structure	Cytochrome P450 4F12	Q9HCS2	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Cytochrome P450 4F11	Q9HBI6	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	9.73115
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	35.11
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	129.541
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	131.02
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	197.426
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	693.714