1-Octyn-3-ol - ≥97% , CAS No.818-72-4

CAS: 818-72-4 Cat. No.: O113758 Formule: C₈H₁₄O Poids moléculaire: 126.2 Beilstein Registry Number: 1098642 Numéro CE: 212-455-4

GRADE & PURITY ≥97%

Synonyms

3-hydroxyoct-1-yne | AKOS009157934 | D91830 | 3-01-00-01996 (Beilstein Handbook Reference) | NCGC00260419-01 | rac-1-octyn-3-ol | (1)-Oct-1-yn-3-ol | SY029413 | 1-OCTYN-3-OL | UNII-DG52FEN1K1 | Oct-1-yne-3-ol | SY029457 | DG52FEN1K1 | SB44879 | AMY17779 |

Storage

Room temperature,Argon charged

Shipped In

Normal

Vue d’ensemble

Product Description
1-Octyn-3-ol is a racemic intermediate formed during the synthesis of enantiomerically pure secondary alcohols with sterically similar substituents.
Product Application
1-Octyn-3-ol was used in the synthesis of synthetic tricolorin A, a novel tetrasaccharide macrolactone that is a natural herbicide†.

Specifications

Synonymes

3-hydroxyoct-1-yne | AKOS009157934 | D91830 | 3-01-00-01996 (Beilstein Handbook Reference) | NCGC00260419-01 | rac-1-octyn-3-ol | (1)-Oct-1-yn-3-ol | SY029413 | 1-OCTYN-3-OL | UNII-DG52FEN1K1 | Oct-1-yne-3-ol | SY029457 | DG52FEN1K1 | SB44879 | AMY17779 |

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

504752428

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752428

Sourires canoniques

CCCCCC(C#C)O

IUPAC Name

oct-1-yn-3-ol

InChIKey

VUGRNZHKYVHZSN-UHFFFAOYSA-N

INCHI

1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3

Isomères SMILES

CCCCCC(C#C)O

WGK Allemagne

3

RTECS

RI2737000

Poids moléculaire

126.2

Beilstein

1098642

Reaxy-Rn

1098642

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098642&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Secondary alcohols Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Secondary alcohol - Acetylide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
• 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

Propriétés chimiques et physiques

• Solubilité: Soluble in water.
• Sensibilité: Air Sensitive
• Indice de réfraction: 1.4405-1.4425
• Point d'éclair (°F): 145.4 °F
• Point d'éclair (°C): 63℃
• Point d'ébullition (°C): 83°C
• Point de fusion (°C): -60°C
• Poids moléculaire: 126.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 126.104 Da
• Monoisotopic Mass: 126.104 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 98.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1