ContaminantDB: 3-Ethylpentane

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

Record Information

Version

1.0

Creation Date

2009-07-30 17:58:18 UTC

Update Date

2026-04-04 07:40:30 UTC

Accession Number

CHEM002467

Identification

Common Name

3-Ethylpentane

Class

Small Molecule

Description

3-Ethylpentane 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

617-78-7

IUPAC Name

3-ethylpentane

Traditional Name

3-ethylpentane

SMILES

CCC(CC)CC

InChI Identifier

InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3

InChI Key

AORMDLNPRGXHHL-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

Hydrocarbons (LMFA11000702 )

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	-118.6°C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.34	ALOGPS
logP	3.42	ChemAxon
logS	-3.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.96 m³·mol⁻¹	ChemAxon
Polarizability	13.97 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-511f4bec976e5377922a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-c12e16015e3582c81b6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-9500000000-92137fba6afc5856ab83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-b2abbeea190059b9d25d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-3617a11f3cf7f1d69e92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-2c90abf6d93e9ab81e13	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-006x-9000000000-dd0242eb5eba5671d71f	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

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

3-Ethylpentane

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

12048

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

3-Ethylpentane (CHEM002467)

Structure for CHEM002467: 3-Ethylpentane