Hexane, 2,2,5-trimethyl- (CED0190966)

Record Information

Version

1.0

Creation Date

2026-04-03 10:08:59 UTC

Update Date

2026-08-25 15:40:16 UTC

Accession Number

CHEM063474

Identification

Common Name

Hexane, 2,2,5-trimethyl-

Class

Small Molecule

Description

Hexane, 2,2,5-trimethyl- is an organic compound with the formula C9H20 and an average molecular weight of 128.26 g/mol. Hexane, 2,2,5-trimethyl- belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. This substance is found in or released from three recorded sources: radio transmission systems in electrical and electronic equipment, and food contact materials used in the preparation of wort within food, food processing, and cookware. Recorded routes of exposure to the compound include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₂₀

Average Molecular Mass

128.259 g/mol

Monoisotopic Mass

128.157 g/mol

CAS Registry Number

3522-94-9

IUPAC Name

2,2,5-trimethylhexane

Traditional Name

2,2,5-trimethylhexane

SMILES

CC(C)CCC(C)(C)C

InChI Identifier

InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3

InChI Key

HHOSMYBYIHNXNO-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

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	0.0032 g/L	ALOGPS
logP	5.05	ALOGPS
logP	4.01	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.98 m³·mol⁻¹	ChemAxon
Polarizability	17.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	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
5572.0	Log mg/kg	[3100:9900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
494	Food contact materials	Food, food processing & cookware	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
550	Preparation Of Wort	Food, food processing & cookware	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	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	1.79053
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	187.928
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	1270.11
Click to view 3D structure	Oxysterol-binding protein 1	P22059	Humans	Predicted (SEA)	33.6309
Click to view 3D structure	Oxysterol-binding protein 2	Q969R2	Humans	Predicted (SEA)	32.6188
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	2307.22
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	202.252
Click to view 3D structure	Glutamyl endopeptidase	P0C1U8	Staphylococcus aureus	Predicted (SEA)	1008.77
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	6258.3
Click to view 3D structure	G-protein coupled receptor 183	D4A7K7	Rattus norvegicus	Predicted (SEA)	55.5843
Click to view 3D structure	Aminopeptidase B	O09175	Rattus norvegicus	Predicted (SEA)	1032.36
Click to view 3D structure	Ecdysone receptor	P34021	Drosophila melanogaster	Predicted (SEA)	62.5129
Click to view 3D structure	Aspartyl aminopeptidase	Q9ULA0	Humans	Predicted (SEA)	755.06
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	7020.99
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	7398.48
Click to view 3D structure	Cytosol aminopeptidase	P28838	Humans	Predicted (SEA)	2436.76
Click to view 3D structure	Maltase-glucoamylase	O43451	Humans	Predicted (SEA)	1026.68
Click to view 3D structure	Matrix metalloproteinase-20	O60882	Humans	Predicted (SEA)	372.041
Click to view 3D structure	Matrix metalloproteinase-24	Q9Y5R2	Humans	Predicted (SEA)	372.041
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	160.525
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7757.91
Click to view 3D structure	NPC1-like intracellular cholesterol transporter 1	Q9UHC9	Humans	Predicted (SEA)	333.039
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7607.82
Click to view 3D structure	G-protein coupled receptor 183	P32249	Humans	Predicted (SEA)	7146.48
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7718.28