Methyl 3-Methyl-15-phenylpentadecanoate - ≥95% , CAS No.88336-88-3

CAS: 88336-88-3 Cat. No.: M157930 Molecular Weight: 346.56

GRADE & PURITY ≥95%

Synonyms

Methyl3-Methyl-15-phenylpentadecanoate | 3-Methyl-15-phenylpentadecanoic Acid Methyl Ester | AS-68406 | M1407 | beta-Methylbenzenepentadecanoic Acid Methyl Ester | D91497 | MFCD04038423 | Methyl 3-Methyl-15-phenylpentadecanoate | DTXSID70524526 | Benzenep

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl3-Methyl-15-phenylpentadecanoate | 3-Methyl-15-phenylpentadecanoic Acid Methyl Ester | AS-68406 | M1407 | beta-Methylbenzenepentadecanoic Acid Methyl Ester | D91497 | MFCD04038423 | Methyl 3-Methyl-15-phenylpentadecanoate | DTXSID70524526 | Benzenep

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CCCCCCCCCCCCC1=CC=CC=C1)CC(=O)OC
• IUPAC Name: methyl 3-methyl-15-phenylpentadecanoate
• InChIKey: JPSAJPNKLSJSSO-UHFFFAOYSA-N
• INCHI: 1S/C23H38O2/c1-21(20-23(24)25-2)16-12-9-7-5-3-4-6-8-10-13-17-22-18-14-11-15-19-22/h11,14-15,18-19,21H,3-10,12-13,16-17,20H2,1-2H3
• Isomeric SMILES: CC(CCCCCCCCCCCCC1=CC=CC=C1)CC(=O)OC
• Molecular Weight: 346.56
• Reaxy-Rn: 4499867
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4499867&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Benzene and substituted derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid methyl ester - Benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• 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

• Refractive Index: 1.48
• Boil Point(°C): 205°C/0.3mmHg
• Molecular Weight: 346.500 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 346.287 Da
• Monoisotopic Mass: 346.287 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 307.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1