Methyl hexanoate - Standard for GC, ≥99.5%(GC) , CAS No.106-70-7

CAS: 106-70-7 Cat. No.: M112312 분자식: C₇H₁₄O₂ 분자량: 130.18 Beilstein Registry Number: 1744683 EC 번호: 203-425-1

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

Methyl hexanoate, natural, >=99%, FG | NSC 5023 | SCHEMBL124681 | Methyl hexanoate, >=99%, FG | STL453686 | Hexanoic Acid Methyl Ester | METHYL CAPROATE [INCI] | Methyl hexanoate, certified reference material, TraceCERT(R) | Methyl hexoate | AKOS000121260

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

동의어

Methyl hexanoate, natural, >=99%, FG | NSC 5023 | SCHEMBL124681 | Methyl hexanoate, >=99%, FG | STL453686 | Hexanoic Acid Methyl Ester | METHYL CAPROATE [INCI] | Methyl hexanoate, certified reference material, TraceCERT(R) | Methyl hexoate | AKOS000121260

사양 및 순도

Standard for GC, ≥99.5%(GC)

보관 조건

Room temperature

배송

FedEx DG Service

등급

Standard for GC

순수함

≥99.5%(GC)

이름과 식별자

• Pubchem Sid: 528771608
• 정식 스마일: CCCCCC(=O)OC
• IUPAC Name: methyl hexanoate
• InChIKey: NUKZAGXMHTUAFE-UHFFFAOYSA-N
• INCHI: 1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
• 이성체 SMILES: CCCCCC(=O)OC
• WGK 독일: 1
• RTECS: MO8401400
• UN 번호: 3272
• 포장 그룹: III
• 분자량: 130.18
• Beilstein: 1744683
• Reaxy-Rn: 1744683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744683&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• External Descriptors: Wax monoesters

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

화학 및 물리적 특성

• 용해성: Insoluble in water, soluble in ethanol and ether.
• 굴절률: 1.4054
• 발화점(°F): 109.4 °F
• 발화점(°C): 42℃
• 끓는점(°C): 151.2°C
• 녹는점(°C): -71 °C
• 분자량: 130.180 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 79.000
• 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