1,3,5-Trimethoxybenzene - 10mM in DMSO , CAS No.621-23-8

CAS: 621-23-8 Cat. No.: T425144 Molecular Weight: 168.19 Beilstein Registry Number: 1307993 EC Number: 210-673-4 PubChem CID: 69301

GRADE & PURITY 10mM in DMSO

Synonyms

1,3,5-TRIMETHOXYBENZENE [JAN] | CHEBI:31038 | BRD-K81884069-001-02-8 | InChI=1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H | 1,3,5-Trimethoxybenzene (JAN) | 1,3,5-Trimethoxybenzene, Standard for quantitative NMR, TraceCERT(R) | AKOS000120577 | AM1083

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

1,3,5-Trimethoxybenzene effectively cleaves p-methoxybenzyl protecting group on various alcohols and acids. It is the major scent compound present in Chinese rose species.

Specifications

Synonyms

1, 3, 5-TRIMETHOXYBENZENE [JAN] | CHEBI:31038 | BRD-K81884069-001-02-8 | InChI=1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H, 1-3H | 1, 3, 5-Trimethoxybenzene (JAN) | 1, 3, 5-Trimethoxybenzene, Standard for quantitative NMR, TraceCERT(R) | AKOS000120577 | AM1083

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)OC)OC
• IUPAC Name: 1,3,5-trimethoxybenzene
• InChIKey: LKUDPHPHKOZXCD-UHFFFAOYSA-N
• INCHI: 1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
• Isomeric SMILES: COC1=CC(=CC(=C1)OC)OC
• WGK Germany: 3
• RTECS: DC2810000
• PubChem CID: 69301
• Molecular Weight: 168.19
• Beilstein: 1307993
• Reaxy-Rn: 1307993

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Associated Targets(Human)

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 186.8 °F
• Flash Point(°C): 86 °C
• Boil Point(°C): 255°C
• Melt Point(°C): 50-53°C
• Molecular Weight: 168.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.079 Da
• Monoisotopic Mass: 168.079 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 91.200
• 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

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2. Kan Li, Jing-jing Li, Ni Zhao, Ting-ting Xie, Bin Di, Li-li Xu.  (2019)  Thioether-based recyclable metal–organic frameworks for selective and efficient removal of Hg2+ from water.  DALTON TRANSACTIONS,  48  (48): (17800-17809).  [PMID:31769766] [10.1039/C9DT03714D]

3. Gaoming Lei, Jie Li, Tao Zheng, Junqiao Yao, Jingjing Chen, Lengxin Duan.  (2018)  Comparative Chemical Profiles of Essential Oils and Hydrolate Extracts from Fresh Flowers of Eight Paeonia suffruticosa Andr. Cultivars from Central China.  MOLECULES,  23  (12): (3268).  [PMID:30544771] [10.3390/molecules23123268]

4. Jun-Fei Gu, Cheng Chen, Somboon Chaemchuen, Wei Sang, Xing-Chuan Li, Ye Yuan, Zongkui Kou, Francis Verpoort.  (2024)  Controlled incorporation of Zn into nitrogen-doped porous carbon boosts the alcohol dehydrogenation to carboxylic acids.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2024.102221]

5. Fei Meng, Kaidong Han, Tengfei Guo, Xin Shu, Yandong Guo, Lei Dong, Jingshun Cai, Qianping Ran.  (2025)  Elucidating the effects and mechanisms of OTES@silica nano capsules on water resistance and compressive strength of cement paste.  CEMENT AND CONCRETE RESEARCH,      [PMID:] [10.1016/j.cemconres.2025.108003]

6. Kaili Zhang, Xiao Jiang, Ran Tao, Jingcong Xie, Jian Zhao, Ning Zhang, Yicun Chen, Yangdong Wang, Kui Wang, Jianchun Jiang.  (2025)  Harnessing the power of lignin from Litsea cubeba fruit residues: Characterization and valorization.  BIOMASS & BIOENERGY,      [PMID:] [10.1016/j.biombioe.2025.108182]

7. Dongkun Yu, Tiancheng Mu.  (2019)  Strategy To Form Eutectic Molecular Liquids Based on Noncovalent Interactions.  JOURNAL OF PHYSICAL CHEMISTRY B,      [PMID:31117609] [10.1021/acs.jpcb.9b02891]

8. Ling Ding, Di Pan, Ke Du, He Li, Jiayu Yu, Wanyi Li, Wei Chen, Yahong Zhang, Yi Tang.  (2025)  Zinc-Oxide-Supported Zeolite Subcrystal Catalyst: Enhancing Chemical Recycling of Poly(lactic acid) via Optimized Active Site Dispersion and Polymer Diffusion.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.5c01034]