2,2,4-Trimethylpentane

Details

• Internal ID: c4617e81-948d-4b2a-a3a1-0d4d39204666
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: 2,2,4-trimethylpentane
• SMILES (Canonical): CC(C)CC(C)(C)C
• SMILES (Isomeric): CC(C)CC(C)(C)C
• InChI: InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
• InChI Key: NHTMVDHEPJAVLT-UHFFFAOYSA-N
• Popularity: 10,235 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈
• Molecular Weight: 114.23 g/mol
• Exact Mass: 114.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Isooctane
• Pentane, 2,2,4-trimethyl-
• ISO-OCTANE
• DTXSID7024370
• HSDB 5682
• EINECS 208-759-1
• UNII-QAB8F5669O
• NSC 39117
• BRN 1696876
• Isobutyltrimethylethane
• CHEBI:62805
• AI3-23976
• ISOOCTANE [MI]
• NSC-39117
• ISO-OCTANE [HSDB]
• DTXCID104370
• EC 208-759-1
• 4-01-00-00439 (Beilstein Handbook Reference)
• UN 1262
• 85404-20-2
• UN1262
• 2,2,4trimethylpentane
• 2,4,4Trimethylpentane
• RefChem:80885
• ISOOCTANE [INCI]
• Pentane, 2,2,4trimethyl
• 2,2,4-trimethylpentane (tmp)
• DTXSID001014462
• 208-759-1
• 247-861-0
• 695-043-0
• 921-678-2
• 26635-64-3
• EINECS 247-861-0
• InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H
• NHTMVDHEPJAVLT-UHFFFAOYSA-N
• Trimethylpentane
• 540-84-1
• Isobutyltrimethylmethane
• 2,4,4-Trimethylpentane
• i-octane
• (CH3)2CHCH2C(CH3)3
• MFCD00008943
• Isooctane Blank
• QAB8F5669O
• 2,2,4-trimethyl-pentane
• Pentane,2,4-trimethyl-
• 2,2,4-trimethyl pentane
• Trimethyl-2,2,4 pentane
• SCHEMBL9561
• SCHEMBL18710
• SCHEMBL23992
• SCHEMBL50669
• SCHEMBL83083
• SCHEMBL924232
• SCHEMBL1136405
• SCHEMBL1662294
• SCHEMBL2686745
• SCHEMBL2713018
• SCHEMBL6667454
• SCHEMBL6864162
• SCHEMBL6872315
• SCHEMBL8398604
• CHEMBL1797261
• SCHEMBL20952309
• NSC39117
• 2,2,4-Trimethylpentane, for HPLC
• Tox21_201127
• STL280330
• 2,2,4-Trimethylpentane, HPLC Grade
• AKOS009159117
• WLN: 1Y1&1X1&1&1
• 2,2,4-Trimethylpentane, ACS, 99+%
• 2,2,4-Trimethylpentane, LR, >=99%
• NCGC00248930-01
• NCGC00258679-01
• CAS-540-84-1
• 2,2,4-Trimethylpentane, ASTM, 99.8%
• 2,2,4-Trimethylpentane, AR, >=99.5%
• 2,2,4-Trimethylpentane, JIS special grade
• 2,2,4-Trimethylpentane, p.a., 99.5%
• DB-052475
• 2,2,4-Trimethylpentane, analytical standard
• 2,2,4-Trimethylpentane, anhydrous, 99.8%
• 2,2,4-Trimethylpentane, Environmental Grade
• I0276
• NS00001389
• T0481
• T0715
• 2,2,4-Trimethylpentane, for HPLC, >=99%
• 2,2,4-Trimethylpentane, Pesticide, 99.5%
• 2,2,4-Trimethylpentane, ACS reagent, 99.5%
• 2,2,4-Trimethylpentane, for HPLC, >=99.8%
• 2,2,4-Trimethylpentane, ACS reagent, >=99.0%
• 2,2,4-Trimethylpentane, HPLC grade, >=99.7%
• 2,2,4-Trimethylpentane, ReagentPlus(R), >=99%
• Q209130
• 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent
• 2,2,4-Trimethylpentane, SAJ first grade, >=98.0%
• 2,2,4-Trimethylpentane, UV HPLC spectroscopic, 99.5%
• 2,2,4-Trimethylpentane, puriss. p.a., >=99.5% (GC)
• Density Standard 692 kg/m3, H&D Fitzgerald Ltd. Quality
• 2,2,4-Trimethylpentane, ACS spectrophotometric grade, >=99%
• 2,2,4-Trimethylpentane, >=99.5%, suitable for absorption spectrum analysis
• 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC)
• 2,2,4-Trimethylpentane (Isooctane), Pharmaceutical Secondary Standard; Certified Reference Material

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.6479	64.79%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.5614	56.14%
OATP2B1 inhibitior	-	0.8647	86.47%
OATP1B1 inhibitior	+	0.9638	96.38%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9218	92.18%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	-	0.7756	77.56%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7490	74.90%
CYP3A4 inhibition	-	0.9002	90.02%
CYP2C9 inhibition	-	0.9390	93.90%
CYP2C19 inhibition	-	0.9621	96.21%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.9276	92.76%
CYP2C8 inhibition	-	0.9956	99.56%
CYP inhibitory promiscuity	-	0.8788	87.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6283	62.83%
Carcinogenicity (trinary)	Warning	0.5510	55.10%
Eye corrosion	+	0.9924	99.24%
Eye irritation	+	0.9949	99.49%
Skin irritation	+	0.8872	88.72%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7967	79.67%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.8266	82.66%
skin sensitisation	+	0.8566	85.66%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	+	0.9739	97.39%
Nephrotoxicity	+	0.5278	52.78%
Acute Oral Toxicity (c)	III	0.7842	78.42%
Estrogen receptor binding	-	0.8964	89.64%
Androgen receptor binding	-	0.8917	89.17%
Thyroid receptor binding	-	0.8690	86.90%
Glucocorticoid receptor binding	-	0.9527	95.27%
Aromatase binding	-	0.8661	86.61%
PPAR gamma	-	0.8998	89.98%
Honey bee toxicity	-	0.8919	89.19%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7412	74.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.00%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	85.49%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.82%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.75%	97.23%
CHEMBL2996	Q05655	Protein kinase C delta	83.18%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10907
• NPASS: NPC252008