3-Methylheptane - ≥97% , CAS No.589-81-1

CAS: 589-81-1 Cat. No.: M113650 Fórmula: C₈H₁₈ Peso molecular: 114.23 Beilstein Registry Number: 1730777 Número EC: 209-660-6

GRADE & PURITY ≥97%

Synonyms

CHEBI:89985 | LMFA11000606 | 3-METHYLHEPTANE-D18 | DTXSID90862250 | EINECS 209-660-6 | AKOS015841882 | 3-Methyl-(S)-Heptane | D91318 | FT-0616163 | 2-Ethylhexane | Heptane, 3-methyl-; 3-Methylheptane; (+/-)-3-Methylheptane; 2-Ethylhexane; NSC 24845 | MFCD

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

CHEBI:89985 | LMFA11000606 | 3-METHYLHEPTANE-D18 | DTXSID90862250 | EINECS 209-660-6 | AKOS015841882 | 3-Methyl-(S)-Heptane | D91318 | FT-0616163 | 2-Ethylhexane | Heptane, 3-methyl-; 3-Methylheptane; (+/-)-3-Methylheptane; 2-Ethylhexane; NSC 24845 | MFCD

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504752148
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752148
• Sonrisas canónicas: CCCCC(C)CC
• IUPAC Name: 3-methylheptane
• InChIKey: LAIUFBWHERIJIH-UHFFFAOYSA-N
• INCHI: 1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
• Isómeros SMILES: CCCCC(C)CC
• WGK Alemania: 3
• Número ONU: 1262
• Peso molecular: 114.23
• Beilstein: 1730777
• Reaxy-Rn: 1718754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1718754&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.398
• Punto de inflamación (°F): 44.6 °F
• Punto de inflamación (°C): 7℃
• Punto de ebullición (°C): 119°C
• Punto de fusión (°C): -121°C
• Peso molecular: 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: 39.300
• 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

Referencias

1. Ziqi Sun, Meiling Qi.  (2023)  End-modification of poly(ether-carbonate) copolymer by adamantane cages: An effective approach for improving the selectivity of gas chromatographic stationary phases.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36990034] [10.1016/j.chroma.2023.463940]

2. Ziqi Sun, Meiling Qi.  (2022)  High separation performance of carbon dioxide-based poly(ether-carbonate) copolymer for gas chromatographic analyses.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36166885] [10.1016/j.chroma.2022.463493]

3. Ruijuan Duan, Meiling Qi.  (2021)  Amphiphilic triblock copolymer as the gas chromatographic stationary phase with high-resolution performance towards a wide range of isomers and the components of lemon essential oil.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34666270] [10.1016/j.chroma.2021.462611]

4. Yinhui Yang, Zhengfeng Chang, Xiaohong Yang, Meiling Qi, Jinliang Wang.  (2018)  Selectivity of hexaphenylbenzene-based hydrocarbon stationary phase with propeller-like conformation for aromatic and aliphatic isomers.  ANALYTICA CHIMICA ACTA,      [PMID:29534806] [10.1016/j.aca.2018.01.048]

5. Jijuan Zhou, Dianlong Ge, Yue Liu, Yajing Chu, Xiangxue Zheng, Yan Lu, Yannan Chu.  (2024)  Developing Multiple Media Approach to Investigate Reproducible Characteristic VOCs of Lung Cancer Cells.  ANALYTICAL CHEMISTRY,      [PMID:39692311] [10.1021/acs.analchem.4c03894]

6. Yue Liu, Dianlong Ge, Jijuan Zhou, Yajing Chu, Xiangxue Zheng, Li Ke, Pan Li, Yan Lu, Xue Zou, Lei Xia, Yawei Liu, Chaoqun Huang, Chengyin Shen, Yannan Chu.  (2023)  HS–SPME–GC–MS Untargeted Analysis of Normal Rat Organs Ex Vivo: Differential VOC Discrimination and Fingerprint VOC Identification.  ANALYTICAL CHEMISTRY,      [PMID:37392185] [10.1021/acs.analchem.3c01546]

7. Xue Xiong, Meiling Qi.  (2020)  A novel column fabrication approach for capillary gas chromatography via a cross-linked organogel network with high stability and inertness.  NEW JOURNAL OF CHEMISTRY,  44  (25): (10621-10627).  [PMID:] [10.1039/D0NJ02185G]

8. Xue Xiong, Meiling Qi.  (2018)  Hexagonal boron nitride stationary phase for gas chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30100014] [10.1016/j.chroma.2018.07.008]

9. Qian Yuan, Meiling Qi.  (2020)  Triptycene-based dicationic guanidinium ionic liquid: A novel stationary phase of high selectivity towards a wide range of positional and structural isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:32303345] [10.1016/j.chroma.2020.461084]

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 589-81-1, the molecular formula is C8H18, and the molecular weight is 114.23 g/mol. InChIKey LAIUFBWHERIJIH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.