3,4-Dimethylbenzyl alcohol - ≥97% , CAS No.6966-10-5

CAS: 6966-10-5 Cat. No.: D331591 Molecular Weight: 136.19 EC Number: 230-175-0

GRADE & PURITY ≥97%

Synonyms

3,4 dimethylbenzyl alcohol | MFCD00004647 | 3,4-Dimethylbenzyl alcohol, 99% | DTXSID60219954 | 3,4-DIMETHYLBENZYL ALCOHOL | Benzenemethanol, 3,4-dimethyl- | InChI=1/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H | A22394 | FT-0636317 | AC-7308 | UNII-W2

Storage

Room temperature

Shipped In

Normal

Overview

Product Application：

3,4-Dimethylbenzyl alcohol was used in determination of toxicities of pseudocumene and its metabolites for E.coli JM101.

Specifications

Synonyms

3, 4 dimethylbenzyl alcohol | MFCD00004647 | 3, 4-Dimethylbenzyl alcohol, 99% | DTXSID60219954 | 3, 4-DIMETHYLBENZYL ALCOHOL | Benzenemethanol, 3, 4-dimethyl- | InChI=1/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5, 10H, 6H2, 1-2H | A22394 | FT-0636317 | AC-7308 | UNII-W2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488182824
• Canonical Smiles: CC1=C(C=C(C=C1)CO)C
• IUPAC Name: (3,4-dimethylphenyl)methanol
• InChIKey: OKGZCXPDJKKZAP-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3
• Isomeric SMILES: CC1=C(C=C(C=C1)CO)C
• Molecular Weight: 136.19
• Reaxy-Rn: 1929695
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1929695&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: o-Xylenes Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - Benzyl alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 218-221℃
• Melt Point(°C): 62-65℃
• Molecular Weight: 136.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zhang Guofu, Zhang Guihua, Lei Jie, Li Shasha, Xu Shengjun, Ding Chengrong, Shan Shang.  (2016)  Aerobic alcohol ammoxidation catalyzed by copper(I)/amino acid: a scalable protocol to nitriles.  CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,  32  (4): (586-593).  [PMID:] [10.1007/s40242-016-6067-9]