ContaminantDB: DIISOAMYL DISULFIDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:19 UTC

Update Date

2026-08-25 05:44:41 UTC

Accession Number

CHEM005369

Identification

Common Name

DIISOAMYL DISULFIDE

Class

Small Molecule

Description

DIISOAMYL DISULFIDE has a chemical formula of C8H9NO and an average molecular weight of 135.16 g/mol. DIISOAMYL DISULFIDE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, the compound serves as a nutrient and a flavouring agent. It has been recorded as being released from or found in three sources related to electrical and electronic equipment, specifically hybrid capacitors, fixed capacitors and their manufacture, and conductors or conductive bodies characterized by the conductive materials.

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Aminoacetophenone	MeSH
m-Aminoacetophenone	MeSH
Meta-aminoacetophenone	MeSH

Chemical Formula

C₈H₉NO

Average Molecular Mass

135.163 g/mol

Monoisotopic Mass

135.068 g/mol

CAS Registry Number

2051-04-9

IUPAC Name

1-(3-aminophenyl)ethanone

Traditional Name

M-aminoacetophenone

SMILES

CC(=O)C1=CC(N)=CC=C1

InChI Identifier

InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3

InChI Key

CKQHAYFOPRIUOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acetophenone
Aniline or substituted anilines
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	2.28 g/L	ALOGPS
logP	1.3	ALOGPS
logP	0.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	16.14	ChemAxon
pKa (Strongest Basic)	3.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.16 m³·mol⁻¹	ChemAxon
Polarizability	14.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-c0c5a9528f78ac462e11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-05321c4eb35707e6ef1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9300000000-c0e9bfe9ca5828a9a63a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-3e737d508ecbf249fb81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2900000000-d91a7b32feb8bfc7956e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-5c8cb2e999910a57bca6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

7417

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

DIISOAMYL DISULFIDE (CHEM005369)

Structure for CHEM005369: DIISOAMYL DISULFIDE