Pentadecane - analytical standard, ≥99.8%(GC) , CAS No.629-62-9

CAS: 629-62-9 Cat. No.: P103404 Molecular Weight: 212.41 Beilstein Registry Number: 1698194 EC Number: 211-098-1

GRADE & PURITY Analytical standard, ≥99.8%(GC)

Synonyms

CH3-[CH2]13-CH3 | Pentadecane; NSC 172781; n-Pentadecane | Pentadecane, >=99% | Pentadecane, n- | Pentadecane, analytical standard | dipentylfumarate | C08388 | FT-0700536 | CH3(CH2)13CH3 | CH3-(CH2)13-CH3 | 4-01-00-00529 (Beilstein Handbook Reference) |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CH3-[CH2]13-CH3 | Pentadecane; NSC 172781; n-Pentadecane | Pentadecane, >=99% | Pentadecane, n- | Pentadecane, analytical standard | dipentylfumarate | C08388 | FT-0700536 | CH3(CH2)13CH3 | CH3-(CH2)13-CH3 | 4-01-00-00529 (Beilstein Handbook Reference) |

Specifications & Purity

analytical standard, ≥99.8%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.8%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCC
• IUPAC Name: pentadecane
• InChIKey: YCOZIPAWZNQLMR-UHFFFAOYSA-N
• INCHI: 1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCC
• WGK Germany: 3
• RTECS: RZ1800000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 212.41
• Beilstein: 1698194
• Reaxy-Rn: 1698194
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1698194&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Saturated hydrocarbons
      • Subclass Alkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Saturated hydrocarbons
• Subclass: Alkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic alkane - Alkane - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
• External Descriptors: an alkane

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4315
• Flash Point(°F): 269.6 °F
• Flash Point(°C): （closed cup）130℃
• Boil Point(°C): 270.5°C
• Melt Point(°C): 10°C
• Molecular Weight: 212.410 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 12
• Exact Mass: 212.25 Da
• Monoisotopic Mass: 212.25 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 84.200
• 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

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