3,5-Dimethylphenol Standard - ≥98% , CAS No.108-68-9

CAS: 108-68-9 Cat. No.: D106360 Summenformel: C₈H₁₀O Molekulargewicht: 122.16 Beilstein Registry Number: 774117 EG-Nummer: 203-606-5

GRADE & PURITY ≥98%

Synonyms

1,5-Dimethyl-3-hydroxybenzene | 1,3,5-Xylenol | Tox21_303372 | 3,5-dimethylphenol-d10 | 3,5-Xylenol | 3,5-Dimethylphenol(1,3,5-Xylenol) | CAS-108-68-9 | 3,5-Dimethyl phenol | NCGC00257396-01 | InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H | 3,5-Xylen-1

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyme

1,5-Dimethyl-3-hydroxybenzene | 1,3,5-Xylenol | Tox21_303372 | 3,5-dimethylphenol-d10 | 3,5-Xylenol | 3,5-Dimethylphenol(1,3,5-Xylenol) | CAS-108-68-9 | 3,5-Dimethyl phenol | NCGC00257396-01 | InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H | 3,5-Xylen-1

Spezifikationen & Reinheit

≥98%

Storage

Protected from light,Room temperature,Argon charged

Verschickt in

FedEx DG Service

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488180618

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180618

Kanonisches Lächeln

CC1=CC(=CC(=C1)O)C

IUPAC Name

3,5-dimethylphenol

InChIKey

TUAMRELNJMMDMT-UHFFFAOYSA-N

INCHI

1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3

Isomere SMILES

CC1=CC(=CC(=C1)O)C

WGK Deutschland

2

RTECS

ZE6475000

UN-Nummer

2261

Verpackungsgruppe

II

Molekulargewicht

122.16

Beilstein

774117

Reaxy-Rn

774117

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774117&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: m-Xylenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Xylene - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• External Descriptors: phenols

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

Zugehörige Ziele (menschlich)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water, soluble in alcohol.
• Empfindlichkeit: Air & Light Sensitive
• Flammpunkt (°F): 109 °C
• Flammpunkt (°C): 109°C
• Siedepunkt (°C): 222°C
• Schmelzpunkt (°C): 64°C
• Molekulargewicht: 122.160 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 80.600
• 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