2-Methyloctane-1,8-diamine (CED0182302)

Record Information

Version

1.0

Creation Date

2016-06-03 10:39:01 UTC

Update Date

2026-08-25 16:07:26 UTC

Accession Number

CHEM043161

Identification

Common Name

2-Methyloctane-1,8-diamine

Class

Small Molecule

Description

2-Methyloctane-1,8-diamine is an organic nitrogen compound with the formula C9H22N2 and an average molecular weight of 158.29 g/mol. 2-Methyloctane-1,8-diamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This substance has been identified in four recorded sources, including drinking water and water supply systems, as well as electrical and electronic equipment such as contacts, coils, and antennas. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₂₂N₂

Average Molecular Mass

158.289 g/mol

Monoisotopic Mass

158.178 g/mol

CAS Registry Number

148528-05-6

IUPAC Name

2-methyloctane-1,8-diamine

Traditional Name

2-methyloctane-1,8-diamine

SMILES

CC(CN)CCCCCCN

InChI Identifier

InChI=1S/C9H22N2/c1-9(8-11)6-4-2-3-5-7-10/h9H,2-8,10-11H2,1H3

InChI Key

GAGWMWLBYJPFDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
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	1.15 g/L	ALOGPS
logP	1.56	ALOGPS
logP	1.3	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	10.52	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.25 m³·mol⁻¹	ChemAxon
Polarizability	21.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-0900000000-ab0e589ac8511e6c8059	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-2900000000-0bfb3b6454ab483953a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-676271c0908dfce7e1fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-31187d77aa71bedc73fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-a8a1b6bf0bdd06dc671d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9700000000-02ed125f67b3adcee164	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
385.0	Log mg/kg	[220:690]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
512	Contacts	Electrical & Electronic Equipment	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	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	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	223.894
Click to view 3D structure	Deoxyhypusine synthase	Q9GSW0	Plasmodium falciparum	Predicted (SEA)	5.68299
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	46.0867
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	999.195
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	636.495
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	387.378
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	561.916
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	400.768
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	545.412
Click to view 3D structure	Spermine synthase	Q3SZA5	Bos taurus	Predicted (SEA)	0.233548
Click to view 3D structure	Mitochondrial 2-oxodicarboxylate carrier	Q8BZ09	Mus musculus	Predicted (SEA)	0.233548
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	7.47353
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	21.6421
Click to view 3D structure	Putative agmatine deiminase	Q8DW17	Streptococcus mutans serotype c (strain ATCC 700610 / UA159)	Predicted (SEA)	4.43741
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	818.04
Click to view 3D structure	Glutathionylspermidine synthase	P90518	Crithidia fasciculata	Predicted (SEA)	124.17
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	7.62922
Click to view 3D structure	RYamide receptor	P25931	Drosophila melanogaster	Predicted (SEA)	1.16774
Click to view 3D structure	Phospholipase A2	P04055	Rattus norvegicus	Predicted (SEA)	9.26406
Click to view 3D structure	Carboxypeptidase B2	Q96IY4	Humans	Predicted (SEA)	217.9
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	3492.39
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	3504.85
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	3023.35
Click to view 3D structure	Pro-cathepsin H	P09668	Humans	Predicted (SEA)	648.017
Click to view 3D structure	Lys-gingipain	B2RLK2	Porphyromonas gingivalis (strain ATCC 33277 / DSM 20709 / JCM 12257)	Predicted (SEA)	249.74