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· · COA & SDS available for every product · Same-day shipping on in-stock items Isooctane - Standard for GC, ≥99.5%(GC) , CAS No.540-84-1
GRADE & PURITY Standard for GC ? GC reference standard — characterized compound for calibrating GC methods. Use to build calibration curves and verify GC quantitation. ≥99.5%(GC) Synonyms
2,4,4-Trimethylpentane | 2,2,4-Trimethylpentane, HPLC Grade | W-109087 | NSC 39117 | 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC) | DTXCID104370 | NCGC00258679-01 | CHEBI:62805 | Pentane, 2,2,4-trimethyl- | 2,2,4-Trimethylpentane, ACS r
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Why this grade Standard for GC, ≥99.5%(GC) Standard for GC for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships FedEx DG Service Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 192 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Overview A hydrocarbon isomer of octane.
Specifications Synonyms
2,4,4-Trimethylpentane | 2,2,4-Trimethylpentane, HPLC Grade | W-109087 | NSC 39117 | 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC) | DTXCID104370 | NCGC00258679-01 | CHEBI:62805 | Pentane, 2,2,4-trimethyl- | 2,2,4-Trimethylpentane, ACS r
Specifications & Purity
Standard for GC, ≥99.5%(GC)
Biochemical and Physiological Mechanisms
Isooctane is an isomer of octane and the standard for the 100 point in octane rating. The compound has also been used to screen for genes that make S. cerivisiae isooctane tolerant and to study their behavior.
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Names and Identifiers Canonical Smiles
CC(C)CC(C)(C)C
IUPAC Name
2,2,4-trimethylpentane
InChIKey
NHTMVDHEPJAVLT-UHFFFAOYSA-N
INCHI
1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
Isomeric SMILES
CC(C)CC(C)(C)C
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696876&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
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✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
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Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Hydrocarbons Class 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 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.
3D Structure Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Refractive Index 1.39157 Flash Point(°C) -12℃ Boil Point(°C) 99.3°C Melt Point(°C) -107.4°C Molecular Weight 114.230 g/mol XLogP3 3.800 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 0 Rotatable Bond Count 2 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 54.900 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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Reconstitution Calculator Reviews Need help choosing the grade? Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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