ContaminantDB: 2,4-Dimethylpentane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2009-07-30 17:58:17 UTC

Update Date

2026-04-03 07:07:56 UTC

Accession Number

CHEM002465

Identification

Common Name

2,4-Dimethylpentane

Class

Small Molecule

Description

2,4-Dimethylpentane is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (3)

Contaminant Sources

T3DB toxins

Contaminant Type

Gasoline Additive/Component
Industrial/Workplace Toxin
Organic Compound
Solvent
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₆

Average Molecular Mass

100.202 g/mol

Monoisotopic Mass

100.125 g/mol

CAS Registry Number

108-08-7

IUPAC Name

2,4-dimethylpentane

Traditional Name

2,4-dimethylpentane

SMILES

CC(C)CC(C)C

InChI Identifier

InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3

InChI Key

BZHMBWZPUJHVEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Liquid

Appearance

Colorless liquid.

Experimental Properties

Property	Value
Melting Point	-119.9°C
Boiling Point	Not Available
Solubility	0.0055 mg/mL at 25°C [YALKOWSKY,SH & DANNENFELSER,RM (1992)]

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	3.87	ALOGPS
logP	3.26	ChemAxon
logS	-3.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	33.9 m³·mol⁻¹	ChemAxon
Polarizability	13.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9000000000-970f24f3fcb91ee810ad	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-190ee52ad8b8cd7a7113	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-3a3d4a159c691abc1172	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbl-9200000000-0fd3ecee82e8fd1ebffa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-383a3f64f6210c7587cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-cf81e21dc41683d36979	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-9000000000-22bca00d685422ab9508	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udl-6900000000-f976fdb4670f709b1f8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-bd5dac38b73516e58a8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-cf966049266ddad26dbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-f2babe05f6739f666aa3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-64bd4a186b1964bd8f97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-9000000000-3053ae34ed3cccbaebfe	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-49315e7a8d7ea9af1e2a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Oral (2) ; inhalation (2) ; dermal (2)

Mechanism of Toxicity

Petroleum distillates are central nervous system depressants and cause pulmonary damage. (1)

Metabolism

Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (1)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (3)

Minimum Risk Level

Not Available

Health Effects

Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (1, 4)

Symptoms

Heptane affects the central nervous system and may cause lightheadedness, giddiness, stupor, vertigo, incoordination, loss of appetite, nausea, and unconsciousness. Direct skin contact with heptane may cause pain, burning, and itching. (5)

Treatment

Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (1)

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0245455

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

2,4-Dimethylpentane

Chemspider ID

7619

ChEBI ID

Not Available

PubChem Compound ID

7907

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

2,4-Dimethylpentane (CHEM002465)

Structure for CHEM002465: 2,4-Dimethylpentane