4-Methylheptane - ≥99% , CAS No.589-53-7

CAS: 589-53-7 Cat. No.: M113651 Formule: (CH₃CH₂CH₂)₂CHCH₃ Poids moléculaire: 114.23 Beilstein Registry Number: 1696874 Numéro CE: 209-650-1

GRADE & PURITY ≥99%

Synonyms

LS-13529 | EINECS 209-650-1 | NSC73953 | NSC-73953 | (n-C3H7)2CHCH3 | CHBAWFGIXDBEBT-UHFFFAOYSA-N | MFCD00009409 | InChI=1/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3 | 4-Methylheptane, 99% | DTXSID6060428 | N6BX267ALB | Q2816677 | CHEBI:67193 | LMFA11000608 |

Storage

Room temperature

Shipped In

FedEx DG Service

Vue d’ensemble

As a reference substance,4-Methylheptane was used to identify the volatile organic compounds in the headspace of cultures containing different MAP strains, using solid phase micro extraction and gas chromatography/mass spectrometry.

Specifications

Synonymes

LS-13529 | EINECS 209-650-1 | NSC73953 | NSC-73953 | (n-C3H7)2CHCH3 | CHBAWFGIXDBEBT-UHFFFAOYSA-N | MFCD00009409 | InChI=1/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3 | 4-Methylheptane, 99% | DTXSID6060428 | N6BX267ALB | Q2816677 | CHEBI:67193 | LMFA11000608 |

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Pureté

≥99%

Noms et identifiants

Pubchem Sid

488181365

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181365

Sourires canoniques

CCCC(C)CCC

IUPAC Name

4-methylheptane

InChIKey

CHBAWFGIXDBEBT-UHFFFAOYSA-N

INCHI

1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3

Isomères SMILES

CCCC(C)CCC

WGK Allemagne

3

Numéro ONU

1262

Poids moléculaire

114.23

Beilstein

1696874

Reaxy-Rn

1696874

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696874&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Classe: Saturated hydrocarbons
• Subclass: Alkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Branched alkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched alkane - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
• External Descriptors: Hydrocarbons

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

Propriétés chimiques et physiques

• Solubilité: Insoluble in water.
• Indice de réfraction: 1.398
• Point d'éclair (°F): 39.2 °F
• Point d'éclair (°C): 4℃
• Point d'ébullition (°C): 117°C
• Point de fusion (°C): -121°C
• Poids moléculaire: 114.230 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 114.141 Da
• Monoisotopic Mass: 114.141 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 33.300
• 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