2,2-Dimethylhexane

Chemical name	2,2-Dimethylhexane
CAS number	590-73-8
Flavouring type	substances
FL No.	01.033
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	11551
IUPAC Name	2,2-dimethylhexane
InChI	InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3
InChI Key	FLTJDUOFAQWHDF-UHFFFAOYSA-N
Canonical SMILES	CCCCC(C)(C)C
Molecular Formula	C8H18

From Pubchem

Property Name	Property Value
Molecular Weight	114.232
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Complexity	47.5
CACTVS Substructure Key Fingerprint	A A A D c e B w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G A A A A A A A D g C A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A A A A A A E A A A A N A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	114.141
Exact Mass	114.141
XLogP3	None
XLogP3-AA	4.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9909
Human Intestinal Absorption	HIA+	0.9896
Caco-2 Permeability	Caco2+	0.7414
P-glycoprotein Substrate	Non-substrate	0.6475
P-glycoprotein Inhibitor	Non-inhibitor	0.8543
P-glycoprotein Inhibitor	Non-inhibitor	0.7131
Renal Organic Cation Transporter	Non-inhibitor	0.9062
Distribution
Subcellular localization	Lysosome	0.4974
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8246
CYP450 2D6 Substrate	Non-substrate	0.8103
CYP450 3A4 Substrate	Non-substrate	0.5588
CYP450 1A2 Inhibitor	Non-inhibitor	0.8255
CYP450 2C9 Inhibitor	Non-inhibitor	0.9307
CYP450 2D6 Inhibitor	Non-inhibitor	0.9454
CYP450 2C19 Inhibitor	Non-inhibitor	0.9548
CYP450 3A4 Inhibitor	Non-inhibitor	0.9698
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8457
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9721
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8606
AMES Toxicity	Non AMES toxic	0.9935
Carcinogens	Carcinogens	0.6792
Fish Toxicity	High FHMT	0.7604
Tetrahymena Pyriformis Toxicity	High TPT	0.9057
Honey Bee Toxicity	High HBT	0.7912
Biodegradation	Not ready biodegradable	0.6461
Acute Oral Toxicity	III	0.4339
Carcinogenicity (Three-class)	Non-required	0.5586

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.6361	LogS
Caco-2 Permeability	1.5918	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5151	LD50, mol/kg
Fish Toxicity	0.9994	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3238	pIGC50, ug/L

From admetSAR

Route of Exposure	Oral ; inhalation ; dermal
Mechanism of Toxicity	Petroleum distillates are central nervous system depressants and cause pulmonary damage.
Metabolism	Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration.
Toxicity Values	None
Lethal Dose	None
Carcinogenicity (IARC Classification)	No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level	None
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. (A600, L1297)
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.
Reference	Perham RN: Swinging arms and swinging domains in multifunctional enzymes: catalytic machines for multistep reactions. Annu Rev Biochem. 2000;69:961-1004.[10966480 ] Gunther S, McMillan PJ, Wallace LJ, Muller S: Plasmodium falciparum possesses organelle-specific alpha-keto acid dehydrogenase complexes and lipoylation pathways. Biochem Soc Trans. 2005 Nov;33(Pt 5):977-80.[16246025 ]

Kingdom	Organic compounds
Superclass	Hydrocarbons
Class	Saturated hydrocarbons
Subclass	Alkanes
Intermediate Tree Nodes	Not available
Direct Parent	Branched alkanes
Alternative Parents
Molecular Framework	Aliphatic acyclic compounds
Substituents	Branched alkane - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.