ContaminantDB: Neopentane

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

Record Information

Version

1.0

Creation Date

2009-07-30 17:58:14 UTC

Update Date

2026-04-03 07:05:45 UTC

Accession Number

CHEM002459

Identification

Common Name

Neopentane

Class

Small Molecule

Description

Neopentane is a hydrocarbon and one of three isomers of pentane. Pentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (3)

Contaminant Sources

Clean Air Act Chemicals
FooDB Chemicals
HPV EPA Chemicals
T3DB toxins

Contaminant Type

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

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(CH3)4C	ChEBI

Chemical Formula

C₅H₁₂

Average Molecular Mass

72.149 g/mol

Monoisotopic Mass

72.094 g/mol

CAS Registry Number

463-82-1

IUPAC Name

2,2-dimethylpropane

Traditional Name

neopentane

SMILES

CC(C)(C)C

InChI Identifier

InChI=1S/C5H12/c1-5(2,3)4/h1-4H3

InChI Key

CRSOQBOWXPBRES-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

alkane (CHEBI:30358 )

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	-16.4°C
Boiling Point	Not Available
Solubility	0.0332 mg/mL at 25°C [YALKOWSKY,SH & HE,Y (2003)]

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.38	ChemAxon
logS	-2.3	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	24.63 m³·mol⁻¹	ChemAxon
Polarizability	9.98 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	splash10-00di-9000000000-cae6782a13dc82648496	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-9ff95a012a0cf9d59acc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-f9d0c03766c5996af08f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-ad55f8a26d586dfe5dd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-ad55f8a26d586dfe5dd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-c172f76625b1193e785a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-7d3784284a32d01a81d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-2a4f6688a11db7267de4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-8626096591b8f582f385	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-6e73363b636fec5933cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-6e73363b636fec5933cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-6e73363b636fec5933cb	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a6r-9000000000-0e59d94dbc9a59710b3a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Oral (5) ; inhalation (5) ; dermal (5)

Mechanism of Toxicity

Pentane is a central nervous system depressant. It affects the peripheral nervous system through demyelinization and axonal degeneration. (5)

Metabolism

Pentane is absorbed following inhalation and ingestion, and to a small extent from dermal exposure. Once in the body it distributes to the tissues and blood, with the highest concentration in the adipose tissue. Pentane is metabolized by the cytochrome P-450 system. The main metabolite is 2-pentanol, followed by 3-pentanol, and 2-pentanone. These intermediates are further metabolized to glucuronic acid conjugates or oxidized to ketone products, which are excreted in the urine and expired air. (1)

Toxicity Values

LD50: 100 mg/kg (Intraperitoneal, Mouse) (4)

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Neopentane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). (2)

Uses/Sources

Pentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (3)

Minimum Risk Level

Not Available

Health Effects

Pentane is a central nervous system depressant and can cause loss of consciousness and coma at high doses. Ingestion may cause pulmonary toxicity due to pentane aspiration, including chemical pneumonitis, acute lung injury, and hemorrhage. Cardiovascular effects may include ventricular dysrhythmias and sudden death. (5, 1)

Symptoms

Pentane is a central nervous system depressant and can cause anorexia, euphoria, dizziness, headache, depression, confusion, inability to concentrate, anoxia, narcosis, and loss of consciousness and coma at high concentrations. Contact with the skin results in cause drying, erythema, hyperpigmentation, hyperemia, dermatitis, burning pain, and blisters. (4, 5, 1)

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

HMDB0303658

FooDB ID

FDB017589

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

9646

ChEBI ID

30358

PubChem Compound ID

Not Available

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

Neopentane (CHEM002459)

Structure for CHEM002459: Neopentane