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
DISPONIBLE À COMMANDE
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
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Size
Allemagne (EU)
USA*
Price
Qty
1ml
M113651-1ml
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En stock ≥10
117,06€
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Why this grade

≥99% 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

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 Sid488181365
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/488181365
Sourires canoniquesCCCC(C)CCC
IUPAC Name4-methylheptane
InChIKeyCHBAWFGIXDBEBT-UHFFFAOYSA-N
INCHI1S/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=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ 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.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassHydrocarbons
ClasseSaturated hydrocarbons
SubclassAlkanes
Intermediate Tree Nodes Not available
Direct ParentBranched alkanes
Alternative Parents Not available
Molecular FrameworkAliphatic acyclic compounds
Substituents Branched alkane - Aliphatic acyclic compound
DescriptionThis 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
Structure 3D
Modèle de structure chimique interactif





Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot NumberCertificate TypeDateArticle
J2323734Certificate of AnalysisOct 11, 2023 M113651
C2316954Certificate of AnalysisMar 04, 2023 M113651
C2316962Certificate of AnalysisMar 04, 2023 M113651
B2221267Certificate of AnalysisJan 24, 2022 M113651
Propriétés chimiques et physiques
SolubilitéInsoluble in water.
Indice de réfraction1.398
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 moléculaire114.230 g/mol
XLogP34.300
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Exact Mass114.141 Da
Monoisotopic Mass114.141 Da
Topological Polar Surface Area0.000 Ų
Heavy Atom Count8
Formal Charge0
Complexity33.300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Citations of This Product
Références
1. 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]
Calculateurs de solution
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