3-Chloro-2,2-dimethyl-1-propanol

Base Information

• Chemical Name: 3-Chloro-2,2-dimethyl-1-propanol
• CAS No.: 13401-56-4
• Molecular Formula: C5H11ClO
• Molecular Weight: 122.595
• Hs Code.: 2905590090
• European Community (EC) Number: 236-488-9
• NSC Number: 245179
• UNII: 5FQ825URV5
• DSSTox Substance ID: DTXSID5065433
• Nikkaji Number: J236.722J
• Wikidata: Q72449565
• ChEMBL ID: CHEMBL2260958
• Mol file: 13401-56-4.mol

Synonyms:3-Chloro-2,2-dimethyl-1-propanol;13401-56-4;3-Chloro-2,2-dimethylpropan-1-ol;1-Propanol, 3-chloro-2,2-dimethyl-;3-chloro-2,2-dimethylpropanol;5FQ825URV5;EINECS 236-488-9;MFCD00004684;NSC-245179;2,2-Dimethyl-3-chloro-1-propanol;NSC245179;C(C)(C)(CCl)CO;UNII-5FQ825URV5;2,2-dimethyl-3-chloropropanol;SCHEMBL1032366;CHEMBL2260958;DTXSID5065433;CAZPRAORHCOIHC-UHFFFAOYSA-;AMY42053;BCP22236;AKOS009158800;CS-W011189;NSC 245179;AS-60845;SY051619;3-Chloro-2,2-dimethyl-1-propanol, 99%;FT-0636886;EN300-51514;D84357;J-006467

Chemical Property of 3-Chloro-2,2-dimethyl-1-propanol

Chemical Property:

• Vapor Pressure: 0.699mmHg at 25°C
• Melting Point: 34-36 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)
• Boiling Point: 163.5 °C at 760 mmHg
• PKA: 14.77±0.10(Predicted)
• Flash Point: 71.1 °C
• PSA: 20.23000
• Density: 1.021 g/cm³
• LogP: 1.24370
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 122.0498427
• Heavy Atom Count: 7
• Complexity: 52

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-2,2-dimethyl-1-propanol >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(CO)CCl
• Uses: 3-Chloro-2,2-dimethyl-1-propanol has been used in combinatorial preparation of new aroma-impact compounds such as polyfunctional thiols.

Technology Process of 3-Chloro-2,2-dimethyl-1-propanol

There total 4 articles about 3-Chloro-2,2-dimethyl-1-propanol 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: 80.0%

3,3-dimethyloxetane (6921-35-3) → 3-chloro-2,2-dimethylpropan-1-ol (13401-56-4)

Guidance literature:

With dmap; trichlorophosphate; In dichloromethane; at 20 ℃;

DOI:10.1016/S0040-4039(01)02088-3

Reference yield: 54.0%

2,2-Dimethyl-1,3-propanediol (126-30-7) → 3-chloro-2,2-dimethylpropan-1-ol (13401-56-4)

Guidance literature:

With pyridine; dichlorotriphenylphosphorane; In chloroform; for 12h; Ambient temperature;

Reference yield:

tris-dimethylamino-(3-hydroxy-2,2-dimethyl-propoxy)-phosphonium; chloride → 3-chloro-2,2-dimethylpropan-1-ol (13401-56-4)

Guidance literature:

In N,N-dimethyl-formamide; at 90 - 100 ℃;

upstream raw materials:

3,3-dimethyloxetane

2,2-Dimethyl-1,3-propanediol

Downstream raw materials:

formaldehyd

methylene chloride

methane

ethane