Methylnaphthalene - ≥80% , CAS No.1321-94-4

CAS: 1321-94-4 Cat. No.: M190561 Molecular Weight: 142.2 EC Number: 215-329-7

GRADE & PURITY ≥80%

Synonyms

1-methylnaphtalene | AMY38999 | CAS-90-12-0 | DTXSID9020877 | NCGC00091700-02 | NCGC00259317-01 | WLN: L66J B1 | 1-Methylnapththalene | M0371 | MFCD00004034 | Q161656 | SMR001216533 | naphthalene, 1-methyl | Naphthalene, 1-methyl- | STL283953 | 1-Methylna

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-methylnaphtalene | AMY38999 | CAS-90-12-0 | DTXSID9020877 | NCGC00091700-02 | NCGC00259317-01 | WLN: L66J B1 | 1-Methylnapththalene | M0371 | MFCD00004034 | Q161656 | SMR001216533 | naphthalene, 1-methyl | Naphthalene, 1-methyl- | STL283953 | 1-Methylna

Specifications & Purity

≥80%

Storage

Room temperature

Shipped In

Normal

Purity

≥80%

Names and Identifiers

• Pubchem Sid: 504751221
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751221
• Canonical Smiles: CC1=CC=CC2=CC=CC=C12
• IUPAC Name: 1-methylnaphthalene
• InChIKey: QPUYECUOLPXSFR-UHFFFAOYSA-N
• INCHI: 1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
• Isomeric SMILES: CC1=CC=CC2=CC=CC=C12
• UN Number: 3082
• Packing Group: III
• Molecular Weight: 142.2
• Reaxy-Rn: 506793
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506793&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: methylnaphthalene

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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): 82.2ºC
• Boil Point(°C): 242.8ºC at 760 mmHg
• Molecular Weight: 142.200 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 142.078 Da
• Monoisotopic Mass: 142.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 128.000
• 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. Rui Shi, Yipeng Huang, Yanqun Yang, Zhuqiang Wu, Zhengyi Chen, Guihua Ruan.  (2023)  Synthesis of spherical amine-functionalized silica molecular sieve and application as selective adsorbents for aromatic hydrocarbons analysis.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108638]

2. Qingmei Chen, Xiujun Peng, Jingwen Xue, Jinjin Li, Chunfeng Pan.  (2022)  Identification and Quantification of Organic Contaminants and Evaluation of Their Effects on Amine Foaming in the Natural Gas Sweetening Industry.  ACS Omega,      [PMID:36570220] [10.1021/acsomega.2c05132]

3. Yankun Xiong, Lijun Jin, Yang Li, Jialong Zhu, Haoquan Hu.  (2020)  Hydrogen peroxide oxidation degradation of a low-rank Naomaohu coal.  FUEL PROCESSING TECHNOLOGY,      [PMID:] [10.1016/j.fuproc.2020.106484]

4. Hao Chen, Hao Cheng, Feng Zhou, Kequan Chen, Kai Qiao, Xiuyang Lu, Pingkai Ouyang, Jie Fu.  (2018)  Catalytic fast pyrolysis of rice straw to aromatic compounds over hierarchical HZSM-5 produced by alkali treatment and metal-modification.  JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS,      [PMID:] [10.1016/j.jaap.2018.02.009]

5. Yu Shi, Pan Hong, Ju Jianbin, Xia Guangping, Huang Yipeng, Ruan Guihua, Jiang Fuyang.  (2024)  High-Efficiency Extraction of Methylnaphthalene and Acenaphthene in Farmland Water Using Magnetic Porous Carbon Spheres Derived from Nickel Decorated Phenolic Resin.  JOM,      [PMID:] [10.1007/s11837-024-07083-3]