5-Methyl-3-heptanol - ≥95%(GC) , CAS No.18720-65-5

CAS: 18720-65-5 Cat. No.: M157908 분자식: C₈H₁₈O 분자량: 130.23 Beilstein Registry Number: 1(3)1731 EC 번호: 242-531-2

GRADE & PURITY ≥95%(GC)

Synonyms

D91467 | 3-Methyl-5-heptanol | AKOS000249478 | SECKOSOTZOBWEI-UHFFFAOYSA-N | 3-Heptanol, 5-methyl- | AI3-28629 | M1223 | 5-Methyl-3-heptanol | SECKOSOTZOBWEI-UHFFFAOYSA- | 3-Heptanol,5-methyl- | SCHEMBL106138 | MFCD00021920 | 5-Methylheptan-3-ol | 5-methy

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

D91467 | 3-Methyl-5-heptanol | AKOS000249478 | SECKOSOTZOBWEI-UHFFFAOYSA-N | 3-Heptanol, 5-methyl- | AI3-28629 | M1223 | 5-Methyl-3-heptanol | SECKOSOTZOBWEI-UHFFFAOYSA- | 3-Heptanol,5-methyl- | SCHEMBL106138 | MFCD00021920 | 5-Methylheptan-3-ol | 5-methy

사양 및 순도

≥95%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥95%(GC)

이름과 식별자

• 정식 스마일: CCC(C)CC(CC)O
• IUPAC Name: 5-methylheptan-3-ol
• InChIKey: SECKOSOTZOBWEI-UHFFFAOYSA-N
• INCHI: 1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3
• 이성체 SMILES: CCC(C)CC(CC)O
• 분자량: 130.23
• Beilstein: 1(3)1731
• Reaxy-Rn: 1719292
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719292&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Secondary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
• External Descriptors: Not available

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

• 끓는점(°C): 153°C(lit.)
• 녹는점(°C): -91°C(lit.)
• 분자량: 130.229 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 130.136 Da
• Monoisotopic Mass: 130.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 61.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1