4-MethylbenzylideneCamphor - ≥98% , CAS No.36861-47-9

CAS: 36861-47-9 Cat. No.: M136169 Molecular Weight: 254.37 EC Number: 253-242-6

GRADE & PURITY ≥98%

Synonyms

4-MBC | AKOS016011083 | 3-(4-Methylbenzylidene)camphor | A823410 | NCGC00167419-03 | SCHEMBL83090 | 3-(4-Methylbenzyliden)camphor | AS-59024 | AMY444 | 4-Methylbenzylidenecamphor | s3704 | SMR003350767 | Q-200329 | 1,7,7-Trimethyl-3-[(4-methylphenyl)methy

Storage

Room temperature

Shipped In

Normal

Overview

3-(4-Methylbenzylidene)camphor is a UV-B ray filter and an endocrine disruptors (ED).
A UV-B ray filter

Specifications

Synonyms

4-MBC | AKOS016011083 | 3-(4-Methylbenzylidene)camphor | A823410 | NCGC00167419-03 | SCHEMBL83090 | 3-(4-Methylbenzyliden)camphor | AS-59024 | AMY444 | 4-Methylbenzylidenecamphor | s3704 | SMR003350767 | Q-200329 | 1, 7, 7-Trimethyl-3-[(4-methylphenyl)methy

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195790
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195790
• Canonical Smiles: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C
• IUPAC Name: (3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
• InChIKey: HEOCBCNFKCOKBX-KAMYIIQDSA-N
• INCHI: 1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11-
• Isomeric SMILES: CC1=CC=C(C=C1)/C=C\2/C3CCC(C2=O)(C3(C)C)C
• Molecular Weight: 254.37
• Reaxy-Rn: 9213949
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9213949&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Aromatic monoterpenoids Toluenes Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Bornane monoterpenoid - Aromatic monoterpenoid - Toluene - Benzenoid - Monocyclic benzene moiety - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• External Descriptors: Not available

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

• Melt Point(°C): 68 °C
• Molecular Weight: 254.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 254.167 Da
• Monoisotopic Mass: 254.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 423.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Lianxu Wang, Zhen Lei, Sining Yun, Xiaohuan Yang, Rong Chen.  (2023)  Quantitative structure-biotransformation relationships of organic micropollutants in aerobic and anaerobic wastewater treatments.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:38072270] [10.1016/j.scitotenv.2023.169170]

2. Guifeng Liu, Huan Liu, Yuanjun Tong, Linyan Xu, Yu-Xin Ye, Cheng Wen, Ningbo Zhou, Jianqiao Xu, Gangfeng Ouyang.  (2020)  Headspace solid-phase microextraction of semi-volatile ultraviolet filters based on a superhydrophobic metal-organic framework stable in high-temperature steam.  TALANTA,      [PMID:32887097] [10.1016/j.talanta.2020.121175]

3. Xin Li, Zuo Tong How, Xiaochen Wu, Chenye Wang, Jian Xu, Changsheng Guo, Ying Zhang, Xiaoxian Yang, Jinzeng Gu, Rui Qin, Like Chen.  (2026)  Sources, removal performance, and ecological risks of organic UV filters in wastewater treatment plants on Hainan Island.  Environmental Chemistry and Ecotoxicology,      [PMID:] [10.1016/j.enceco.2026.05.007]