2,6-Dimethyl-4-heptanol(DIBC) - ≥85%(GC) , CAS No.108-82-7

CAS: 108-82-7 Cat. No.: D155712 Molecular Weight: 144.26 EC Number: 203-619-6

GRADE & PURITY ≥85%(GC)

Synonyms

FEMA 3140 | 2, 6-Dimethyl-4-heptanol | FEMA No. 3140 | DTXCID006802 | DIISOBUTYL CARBINOL | 4-01-00-01810 (Beilstein Handbook Reference) | WLN: 1Y1 & 1YQ1Y1 & 1 | 4-Hydroxy-2,6-dimethyl heptane | NCGC00260285-01 | SB83902 | 2,6-Dimethylheptanol-4 | EN300-

Storage

Room temperature

Shipped In

Normal

Overview

Product Application：

2,6-Dimethyl-4-heptanol may be used in the preparation of the protected β-hydroxybutyrates. It may also be used as a hydrogen donor during the dynamic kinetic resolution (DKR) of various diols, monoprotected diols and the protected hydroxy aldehydes.

Specifications

Synonyms

FEMA 3140 | 2, 6-Dimethyl-4-heptanol | FEMA No. 3140 | DTXCID006802 | DIISOBUTYL CARBINOL | 4-01-00-01810 (Beilstein Handbook Reference) | WLN: 1Y1 & 1YQ1Y1 & 1 | 4-Hydroxy-2, 6-dimethyl heptane | NCGC00260285-01 | SB83902 | 2, 6-Dimethylheptanol-4 | EN300-

Specifications & Purity

≥85%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥85%(GC)

Names and Identifiers

• Pubchem Sid: 488180623
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180623
• Canonical Smiles: CC(C)CC(CC(C)C)O
• IUPAC Name: 2,6-dimethylheptan-4-ol
• InChIKey: HXQPUEQDBSPXTE-UHFFFAOYSA-N
• INCHI: 1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
• Isomeric SMILES: CC(C)CC(CC(C)C)O
• WGK Germany: 2
• RTECS: MJ3325000
• UN Number: 1986
• Packing Group: I
• Molecular Weight: 144.26
• Reaxy-Rn: 1733804
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1733804&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.42
• Flash Point(°F): 150.8 °F
• Flash Point(°C): 66 °C
• Boil Point(°C): 179 °C
• Molecular Weight: 144.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 144.151 Da
• Monoisotopic Mass: 144.151 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 66.800
• 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