3,3-Dimethyl-2-phenylbutanoic acid

Base Information

• Chemical Name: 3,3-Dimethyl-2-phenylbutanoic acid
• CAS No.: 13490-70-5
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• European Community (EC) Number: 841-656-5
• Nikkaji Number: J2.255.545F
• Mol file: 13490-70-5.mol

Synonyms:3,3-dimethyl-2-phenylbutanoic acid;13490-70-5;dimethylphenylbutanoic acid;SCHEMBL66018;DAOGRNTZCLFPNH-UHFFFAOYSA-N;3,3-dimethyl-2-phenylbutanoicacid;F81886;EN300-2156845;Z1262511523

Chemical Property of 3,3-Dimethyl-2-phenylbutanoic acid

Chemical Property:

• Melting Point: 104-105 °C
• Boiling Point: 292.0±9.0 °C(Predicted)
• PSA: 37.30000
• Density: 1.046±0.06 g/cm3(Predicted)
• LogP: 2.90090
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 197

Purity/Quality:

3,3-Dimethyl-2-phenylbutanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(C1=CC=CC=C1)C(=O)O

Technology Process of 3,3-Dimethyl-2-phenylbutanoic acid

There total 10 articles about 3,3-Dimethyl-2-phenylbutanoic acid 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: 75.0%

2-(tert-butyl)-1,1-bis(trimethylsilyloxy)ethene (31469-23-5) → (+/-)-α-tert-butylphenylacetic acid (13490-70-5)

Guidance literature:

2-(tert-butyl)-1,1-bis(trimethylsilyloxy)ethene; benzenetricarbonylchromium; With potassium tert-butylate; In tetrahydrofuran; N,N-dimethyl-formamide; at -35 ℃; for 2h;

With iodine; at -70 - 20 ℃;

DOI:10.1016/S0022-328X(00)00848-2

Reference yield: 49.0%

nitrostyrene (5153-67-3) + tert-butylmagnesium chloride (677-22-5) → (+/-)-α-tert-butylphenylacetic acid (13490-70-5)

Guidance literature:

With sulfuric acid; THF, -20 deg C, 10 min; THF, water, 0 deg C, 30 min;

DOI:10.1016/0040-4039(96)01366-4

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + 1-chloro-2,2-dimethyl-1-phenylpropane (1688-17-1) → (+/-)-α-tert-butylphenylacetic acid (13490-70-5)

Guidance literature:

Multistep reaction; (i) Mg, THF, (ii) /BRN= 1900390/;

upstream raw materials:

carbon dioxide

1-chloro-2,2-dimethyl-1-phenylpropane

phenyl tert-butyl ketene

nitrostyrene

Downstream raw materials:

(R)-3,3-Dimethyl-2-phenyl-butyric acid methyl ester

(R)-(-)-methyl α-tert-butylphenylacetate

(R)-(-)-1,1,2-triphenyl-3,3-dimethylbutane

(R)-(-)-1,1,2-triphenyl-3,3-dimethylbutanol

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