2,2,4-Trimethylpentane
PubChem CID: 10907
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| Compound Synonyms | 2,2,4-Trimethylpentane, Isooctane, 540-84-1, Pentane, 2,2,4-trimethyl-, Isobutyltrimethylmethane, ISO-OCTANE, 2,4,4-Trimethylpentane, i-octane, HSDB 5682, EINECS 208-759-1, UNII-QAB8F5669O, NSC 39117, BRN 1696876, Isobutyltrimethylethane, DTXSID7024370, CHEBI:62805, AI3-23976, (CH3)2CHCH2C(CH3)3, ISOOCTANE [MI], NSC-39117, ISO-OCTANE [HSDB], Isooctane Blank, DTXCID104370, QAB8F5669O, EC 208-759-1, 4-01-00-00439 (Beilstein Handbook Reference), MFCD00008943, UN 1262, 2,2,4-trimethyl-pentane, 85404-20-2, 2,2,4trimethylpentane, 2,4,4Trimethylpentane, ISOOCTANE [INCI], Pentane,2,4-trimethyl-, 2,2,4-trimethyl pentane, Pentane, 2,2,4trimethyl, Trimethyl-2,2,4 pentane, 2,2,4-trimethylpentane (tmp), CHEMBL1797261, DTXSID001014462, 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, 208-759-1, 247-861-0, 695-043-0, 921-678-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCC)C)C)))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 54.9 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4-trimethylpentane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18 |
| Inchi Key | NHTMVDHEPJAVLT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isooctane |
| Esol Class | Soluble |
| Compound Name | 2,2,4-Trimethylpentane |
| Exact Mass | 114.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 114.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 |
| Smiles | CC(C)CC(C)(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686