3,4-Dimethylbenzyl alcohol

Base Information

• Chemical Name: 3,4-Dimethylbenzyl alcohol
• CAS No.: 6966-10-5
• Molecular Formula: C9H12O
• Molecular Weight: 136.194
• Hs Code.: 29062990
• European Community (EC) Number: 230-175-0
• NSC Number: 18728
• UNII: W26FBZ2PXH
• DSSTox Substance ID: DTXSID60219954
• Nikkaji Number: J150.028G
• Wikidata: Q72469467
• Mol file: 6966-10-5.mol

Synonyms:3,4-DIMETHYLBENZYL ALCOHOL;6966-10-5;(3,4-Dimethylphenyl)methanol;Benzenemethanol, 3,4-dimethyl-;W26FBZ2PXH;MFCD00004647;NSC-18728;AI3-21300;NSC18728;UNII-W26FBZ2PXH;3,4 dimethylbenzyl alcohol;3,4-Dimethylbenzenemethanol;SCHEMBL93048;(3,4-Dimethylphenyl);methanol;(3,4-Dimethylphenyl)methanol #;DTXSID60219954;3,4-Dimethylbenzyl alcohol, 99%;EINECS 230-175-0;NSC 18728;AKOS009156942;AC-7308;BP-11487;SY005661;CS-0044039;FT-0636317;EN300-49126;A22394;W-104610;3,4-dimethyl-Benzenemethanol

Chemical Property of 3,4-Dimethylbenzyl alcohol

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.0689mmHg at 25°C
• Melting Point: 62-65 °C(lit.)
• Refractive Index: 1.536
• Boiling Point: 219.5 °C at 760 mmHg
• PKA: 14?+-.0.10(Predicted)
• Flash Point: 101.7 °C
• PSA: 20.23000
• Density: 1.002 g/cm³
• LogP: 1.79570
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.088815002
• Heavy Atom Count: 10
• Complexity: 101

Purity/Quality:

99.9% ^*data from raw suppliers

3,4-Dimethylbenzyl alcohol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-22
• Safety Statements: 36/37/39-26-22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)CO)C
• Uses: 3,4-Dimethylbenzyl alcohol was used in determination of toxicities of pseudocumene and its metabolites for E.coli JM101.

Technology Process of 3,4-Dimethylbenzyl alcohol

There total 16 articles about 3,4-Dimethylbenzyl alcohol 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: 99.0%

methyl 3,4-dimethylbenzoate (38404-42-1) → 3,4-dimethylbenzyl alcohol (6966-10-5)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; 1.) reflux, 3 h, 2.) room temp., overnight;

DOI:10.1007/BF00807400

Reference yield: 96.0%

3,4-dimethylbenzaldehyde (5973-71-7) → 3,4-dimethylbenzyl alcohol (6966-10-5)

Guidance literature:

With Cp*Ir(6,6'-dionato-2,2'-bipyridine)(H₂O); hydrogen; In tert-Amyl alcohol; at 30 ℃; for 12h; under 760.051 Torr; Green chemistry;

DOI:10.1016/j.tet.2019.07.021

Reference yield: 78.0%

C13H16O4 → 3,4-dimethylbenzyl alcohol (6966-10-5)

Guidance literature:

With sodium tetrahydroborate; nickel(II) chloride hexahydrate; In methanol; at 20 ℃; for 3h; chemoselective reaction;

DOI:10.1080/00397911.2017.1390687

upstream raw materials:

ethyl 3,4-dimethylbenzoate

3,4-dimethyl-benzoic acid-(N-methyl-anilide)

4-(chloromethyl)-1,2-dimethylbenzene

methyl 3,4-dimethylbenzoate

Downstream raw materials:

(3,4-Dimethyl-benzyloxy)-acetic acid

2,2'-methylenebis(3,4-dimethylphenol)

4-Hydroxy-1,2-dimethyl-3,5-bis-(6-hydroxy-3,4-dimethyl-benzyl)-benzol

(2-iodo-4,5-dimethylphenyl)methanol

Refernces

• 1、 Wang, Rongzhou,Yue, Yuancheng,Qi, Jipeng,Liu, Shiyuan,Song, Ao,Zhuo, Shuping,Xing, Ling-Bao. "Ambient-pressure highly active hydrogenation of ketones and aldehydes catalyzed by a metal-ligand bifunctional iridium catalyst under base-free conditions in water". . p. 1 - 7. Retrieved 2021/05/17.
• 2、 Wang, Rongzhou,Qi, Jipeng,Yue, Yuancheng,Lian, Zhe,Xiao, Haibin,Zhuo, Shuping,Xing, Lingbao. "Ambient-pressure hydrogenation of ketones and aldehydes by a metal-ligand bifunctional catalyst [Cp*Ir(2,2′-bpyO)(H2O)] without using base". . . Retrieved 2019/07/30.