1,2,3-trimethylnaphthalene (CED0067883)

Record Information

Version

1.0

Creation Date

2016-10-28 19:05:26 UTC

Update Date

2026-04-17 19:30:10 UTC

Accession Number

CHEM046196

Identification

Common Name

1,2,3-trimethylnaphthalene

Class

Small Molecule

Description

1,2,3-trimethylnaphthalene belongs to the naphthalenes, a class of benzenoids within the organic compounds. This compound has the chemical formula C13H14 and an average molecular weight of 170.25 g/mol. It is found in or released from one recorded source: food, food processing & cookware, specifically regarding fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₄

Average Molecular Mass

170.255 g/mol

Monoisotopic Mass

170.110 g/mol

CAS Registry Number

879-12-9

IUPAC Name

1,2,3-trimethylnaphthalene

Traditional Name

1,2,3-trimethylnaphthalene

SMILES

CC1=C(C)C(C)=C2C=CC=CC2=C1

InChI Identifier

InChI=1S/C13H14/c1-9-8-12-6-4-5-7-13(12)11(3)10(9)2/h4-8H,1-3H3

InChI Key

RQHPYGROUIBUSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0012 g/L	ALOGPS
logP	4.82	ALOGPS
logP	4.5	ChemAxon
logS	-5.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	57.63 m³·mol⁻¹	ChemAxon
Polarizability	20.82 Å³	ChemAxon
Number of Rings	2	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	splash10-00di-0900000000-44eda418ed995558d905	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-76c0e85d994fe97a9f7b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-1900000000-67e043929a6e744da1d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-5ac59fc51959998bd57f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-456d1933dfd0cdf0b8b4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-0900000000-c8c6e74e1d8276cea37f	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
2475.0	Log mg/kg	[1400:4400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
652	Ropes	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	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	98.7907
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	8.79696
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	2187.17
Click to view 3D structure	Aryl hydrocarbon receptor	P35869	Humans	Predicted (SEA)	19.3845
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	40.3259
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	16.8154
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	85.4784
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	223.272
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	94.7425
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	329.614
Click to view 3D structure	Putative amino acid permease/transporter	D5FGE8	Trypanosoma cruzi	Predicted (SEA)	3.34752
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	289.288
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	87.4247
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	149.938
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3273.79
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	2189.98
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	15.1027
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	769.617
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	3183.02
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	607.535
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	1213.98
Click to view 3D structure	Cytochrome P450 1A2	P04799	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	1394.9
Click to view 3D structure	Secernin-3	Q0VDG4	Humans	Predicted (SEA)	11.5995