3,3-Dimethylpentane

Base Information

• Chemical Name: 3,3-Dimethylpentane
• CAS No.: 562-49-2
• Molecular Formula: C7H16
• Molecular Weight: 100.204
• Hs Code.: 29011000
• European Community (EC) Number: 209-230-8
• NSC Number: 74150
• UNII: R1RH0VBD2L
• DSSTox Substance ID: DTXSID0049319
• Nikkaji Number: J43.408F
• Wikipedia: 3,3-Dimethylpentane
• Wikidata: Q2815978
• Metabolomics Workbench ID: 130689
• ChEMBL ID: CHEMBL3188231
• Mol file: 562-49-2.mol

Synonyms:3,3-DIMETHYLPENTANE;562-49-2;Pentane, 3,3-dimethyl-;Pentane,3,3-dimethyl-;3,3,-dimethylpentane;3.3-Dimethyl pentane;UNII-R1RH0VBD2L;R1RH0VBD2L;DTXSID0049319;EINECS 209-230-8;NSC 74150;NSC-74150;NSC74150;3,3-dimethyl-pentane;3,3-Dimethylpentane, 99%;CHEMBL3188231;DTXCID9029275;(C2H5)2C(CH3)2;Tox21_202848;MFCD00009322;AKOS015841871;NCGC00260394-01;CAS-562-49-2;FT-0614083;Q2815978

Chemical Property of 3,3-Dimethylpentane

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 2.77 psi ( 37.7 °C)
• Melting Point: -135 °C
• Refractive Index: n20/D 1.392(lit.)
• Boiling Point: 85.7 °C at 760 mmHg
• PKA: >14 (Schwarzenbach et al., 1993)
• Flash Point: 20 °F
• PSA: 0.00000
• Density: 0.695 g/cm³
• LogP: 2.83260
• Storage Temp.: Flammables area
• Solubility.: Soluble in acetone, alcohol, benzene, chloroform, and ether (Weast, 1986)
• Water Solubility.: Soluble in acetone, water, chloroform, alcohol & ether. In water ( 5.92 mg/kg ) dissolves at 25°C.
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 100.125200510
• Heavy Atom Count: 7
• Complexity: 38

Purity/Quality:

99% ^*data from raw suppliers

3,3-Dimethylpentane 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn,N
• Hazard Codes: F,Xn,N
• Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCC(C)(C)CC
• Physical properties: Colorless, mobile liquid with an odor resembling heptane or gasoline. Evaporates when spilled forming combustible vapors.
• Uses: 3,3-Dimethylpentane Is used in organic synthesis & as gasoline component, as Pharmaceutical intermediates. It was used in the development and evaluation of the epiocular-eye irritation test.

Technology Process of 3,3-Dimethylpentane

There total 55 articles about 3,3-Dimethylpentane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 3.44%

methane (34557-54-5,27936-85-2) → 3,3-dimethylpentane (562-49-2) + 2,2-dimethylhexane (590-73-8) + tetramethyl-2,2,3,3 butane (594-82-1) + 3-ethyl-3-methyl-pentane (1067-08-9) + tetraethylmethane (1067-20-5) + 2,2,3,3-tetramethyl-hexane (13475-81-5) + 2,4-dimethylhexane (589-43-5) + ethane (74-84-0) + propane (74-98-6) + Isobutane (75-28-5,40921-86-6) + 2,2-dimethylpropane (463-82-1) + methylbutane (78-78-4) + 2-Methylpentane (107-83-5) + 2,2-Dimethylbutane (75-83-2) + triptane (464-06-2) + 2,2-dimethylpentane (590-35-2) + 2,2,3,3-tetramethylpentane (7154-79-2) + hydrogen (1333-74-0)

Guidance literature:

With water; at 84 ℃; Product distribution / selectivity; Photolysis;

Reference yield:

methylbutane (78-78-4) → 1-butylene (106-98-9,9003-28-5) + 3,3-dimethylpentane (562-49-2) + 2,4-dimethylpentane (108-08-7) + 2-Methylhexane (591-76-4) + 2,2-dimethylhexane (590-73-8) + 2-methylheptane (592-27-8) + 2,3,3-Trimethyl-pentane (560-21-4) + 3,3-dimethylhexane (563-16-6) + 2,3,4-trimethylpentane (565-75-3) + 4-methylheptane (589-53-7) + 2,2,4-trimethylpentane (540-84-1) + 2,5-dimethylhexane (592-13-2) + 2,3-dimethyl pentane (565-59-3) + 3-methyl-hexane (589-34-4) + 3,4-dimethylhexane (583-48-2) + 2,3-dimethylhexane (584-94-1,116724-01-7) + 2,4-dimethylhexane (589-43-5) + 3-methylheptane (589-81-1) + propane (74-98-6) + Isobutane (75-28-5,40921-86-6) + 2,2-dimethylpropane (463-82-1) + hexane (110-54-3) + 3-methylpentane (96-14-0) + 2-Methylpentane (107-83-5) + 2,2-Dimethylbutane (75-83-2) + 2,3-dimethylbutane (79-29-8) + triptane (464-06-2) + 2,2-dimethylpentane (590-35-2) + 3-ethylpentane (617-78-7) + n-heptane (142-82-5) + n-butane (106-97-8,9003-29-6,9021-92-5) + pentane (109-66-0,8031-35-4,9078-70-0)

Guidance literature:

With hydrogen; platinum on chlorinated alumina catalyst with 1.5 % gallium; at 121.101 ℃; for 1 - 5.5h; Conversion of starting material;

Reference yield:

propane (74-98-6) + Isobutane (75-28-5,40921-86-6) + ethene (74-85-1) + n-butane (106-97-8,9003-29-6,9021-92-5) → 3,3-dimethylpentane (562-49-2) + 2,4-dimethylpentane (108-08-7) + 2-Methylhexane (591-76-4) + 2,2-dimethylhexane (590-73-8) + 2-methylheptane (592-27-8) + 2,3,3-Trimethyl-pentane (560-21-4) + 3,3-dimethylhexane (563-16-6) + 2,3,4-trimethylpentane (565-75-3) + 2-methyl-3-ethylpentane (609-26-7) + 4-methylheptane (589-53-7) + 2,2,4-trimethylpentane (540-84-1) + 2,5-dimethylhexane (592-13-2) + 2,3-dimethyl pentane (565-59-3) + 3-methyl-hexane (589-34-4) + 3,4-dimethylhexane (583-48-2) + 2,3-dimethylhexane (584-94-1,116724-01-7) + 2,4-dimethylhexane (589-43-5) + 3-methylheptane (589-81-1) + hexane (110-54-3) + 3-methylpentane (96-14-0) + 2-Methylpentane (107-83-5) + 2,2-Dimethylbutane (75-83-2) + 2,3-dimethylbutane (79-29-8) + 1-fluoroethane (353-36-6) + triptane (464-06-2) + 2,2-dimethylpentane (590-35-2) + 3-ethylpentane (617-78-7) + n-heptane (142-82-5) + 2,2,5-trimethylhexane (3522-94-9)

Guidance literature:

at 59.9344 ℃; for 0.5h; under 20686.5 Torr; Product distribution / selectivity;

upstream raw materials:

tetrachloromethane

2-methyl-2-butylchloride

diethylzinc

methyl magnesium iodide

Downstream raw materials:

4,4-Dimethyl-1-hexanol

2,3,3-Trimethyl-1-pentanol

3-Ethyl-3-methyl-1-pentanol

2,2-dimethylpentane

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