Heptane - ≥99%(GC) , CAS No.142-82-5

CAS: 142-82-5 Cat. No.: H108111 Formula: C₇H₁₆ Molecular Weight: 100.2 Beilstein Registry Number: 1730763 EC Number: 205-563-8

GRADE & PURITY ≥99%(GC)

Synonyms

DTXSID6024127 | HEPTANE | heptan-e | Heptane, Pharmaceutical Secondary Standard; Certified Reference Material | Heptane, for HPLC | normal-Heptane | H0491 | Heptane, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC) | Heptane, AR, >=99% | Q310957 |

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

DTXSID6024127 | HEPTANE | heptan-e | Heptane, Pharmaceutical Secondary Standard; Certified Reference Material | Heptane, for HPLC | normal-Heptane | H0491 | Heptane, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC) | Heptane, AR, >=99% | Q310957 |

Specifications & Purity

≥99%(GC)

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

508813821

Canonical Smiles

CCCCCCC

IUPAC Name

heptane

InChIKey

IMNFDUFMRHMDMM-UHFFFAOYSA-N

INCHI

1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

Isomeric SMILES

CCCCCCC

WGK Germany

2

RTECS

MI7700000

UN Number

1206

Packing Group

II

Molecular Weight

100.2

Beilstein

1730763

Reaxy-Rn

1730763

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730763&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: a small molecule

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 2.93 mg/l 25 °C; Soluble in Ether,Chloroform,Alcohol
• Refractive Index: 1.3855
• Flash Point(°F): 71.6 °F
• Flash Point(°C): (closed cup)-4℃
• Boil Point(°C): 98.4°C
• Melt Point(°C): -90.7°C
• Molecular Weight: 100.200 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 100.125 Da
• Monoisotopic Mass: 100.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 19.200
• 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