2-Methylpentane

Details

• Internal ID: 39be2c25-3522-4a9b-8362-dcf8f83f3639
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: 2-methylpentane
• SMILES (Canonical): CCCC(C)C
• SMILES (Isomeric): CCCC(C)C
• InChI: InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
• InChI Key: AFABGHUZZDYHJO-UHFFFAOYSA-N
• Popularity: 1,975 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄
• Molecular Weight: 86.18 g/mol
• Exact Mass: 86.109550447 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Isohexane
• 107-83-5
• Pentane, 2-methyl-
• 2-Methylpentan
• 73513-42-5
• 2-Methyl pentane
• 1,1-Dimethylbutane
• 2-Methyl-pentane
• 64742-49-0
• Dimethylpropylmethane
• Methyl pentane
• Pentane, methyl-
• HSDB 1125
• SOLVENT DEGREASER
• EINECS 203-523-4
• NSC 66496
• UNII-49IB0U6MLD
• 49IB0U6MLD
• AI3-28851
• 43133-95-5
• DTXSID4029143
• CHEBI:88374
• NSC-66496
• iso-hexane
• 2-Methylpentane, analytical standard
• MFCD02179311
• Methylpentane
• i-hexane
• Mthyl-2 pentane
• pentane, 2-methyl
• Hexanes [FCC]
• MFCD00009406
• Pentano, 2-metil-
• IHA (CHRIS Code)
• 2-Methylpentane, 5.0%
• KYOWASOL C 600M
• KYOWAZOL C 600
• 2-Methylpentane, >=99%
• Hexanes, Environmental Grade
• Hexanes, (60% n-hexane)
• CHEMBL30909
• DTXCID509143
• 2-METHYLPENTANE [HSDB]
• Methylpentane, 2-; (Isohexane)
• (CH3)2CH(CH2)2CH3
• Methylpentane, 2-; (Isohexane)
• NSC66496
• Tox21_200470
• NA2462
• UN2462
• WLN: 3Y1 & 1
• 2-Methylpentane, >=95.0% (GC)
• AKOS015907782
• NCGC00248641-01
• NCGC00258024-01
• CAS-107-83-5
• LS-101732
• FT-0645102
• M0382
• EC 639-864-4
• A801767
• Q209445
• InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H
• Isohexane, mixture of isomeric branched chain hexanes, < 5% n-hexane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7315	73.15%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Lysosomes	0.3807	38.07%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9666	96.66%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9613	96.13%
P-glycoprotein inhibitior	-	0.9852	98.52%
P-glycoprotein substrate	-	0.9361	93.61%
CYP3A4 substrate	-	0.8039	80.39%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9891	98.91%
CYP2C9 inhibition	-	0.9473	94.73%
CYP2C19 inhibition	-	0.9550	95.50%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.7912	79.12%
CYP2C8 inhibition	-	0.9971	99.71%
CYP inhibitory promiscuity	-	0.8572	85.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.5691	56.91%
Eye corrosion	+	0.9927	99.27%
Eye irritation	+	0.9968	99.68%
Skin irritation	+	0.8701	87.01%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7520	75.20%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.8016	80.16%
skin sensitisation	+	0.9037	90.37%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5099	50.99%
Acute Oral Toxicity (c)	III	0.5296	52.96%
Estrogen receptor binding	-	0.9352	93.52%
Androgen receptor binding	-	0.9469	94.69%
Thyroid receptor binding	-	0.8749	87.49%
Glucocorticoid receptor binding	-	0.9504	95.04%
Aromatase binding	-	0.8984	89.84%
PPAR gamma	-	0.9233	92.33%
Honey bee toxicity	-	0.9645	96.45%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8565	85.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.09%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	89.20%	93.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.84%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	84.07%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.00%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	83.59%	89.63%
CHEMBL2885	P07451	Carbonic anhydrase III	83.14%	87.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.50%	92.86%

Plants that contains it

• Curcuma longa
• Glycyrrhiza
• Vitis rotundifolia

Cross-Links

• PubChem: 7892
• NPASS: NPC110911
• LOTUS: LTS0233148
• wikiData: Q209445