Pentadecane - ≥99% , CAS No.629-62-9

CAS: 629-62-9 Cat. No.: P103402 Formula: C₁₅H₃₂ Molecular Weight: 212.41 Beilstein Registry Number: 1698194 EC Number: 211-098-1

GRADE & PURITY ≥99%

Synonyms

Pentadecane; NSC 172781; n-Pentadecane|Pentadecane, n-|dipentylfumarate|N-PENTADECANE|Pentadecane_Ramanathan &Gurudeeban|UNII: 16H6K2S8M2|PENTADECANE [INCI]|Medicinal Plant|Pentadekan|ghl.PD_Mitscher_leg0.43|PENTADECANE (N)|1-Penfadecane,(S)|pentadecan|N-PENTADECANE [HSDB]|Pentadecane

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Pentadecane; NSC 172781; n-Pentadecane | Pentadecane, n- | dipentylfumarate | N-PENTADECANE | Pentadecane_Ramanathan &Gurudeeban | UNII: 16H6K2S8M2 | PENTADECANE [INCI] | Medicinal Plant | Pentadekan | ghl.PD_Mitscher_leg0.43 | PENTADECANE (N) | 1-Penfadecane,(S) | pentadecan | N-PENTADECANE [HSDB] | Pentadecane

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488181650

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181650

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

• Solubility: Insoluble in water; Very soluble in Alcohol,Ether
• 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