1,2-Pentanediol - ≥98% , CAS No.5343-92-0

CAS: 5343-92-0 Cat. No.: P108068 Formula: CH₃CH₂CH₂CH(OH)CH₂OH Molecular Weight: 104.15 Beilstein Registry Number: 1(4)2538 EC Number: 226-285-3

GRADE & PURITY ≥98%

Synonyms

(+/-)-1,2-PENTANEDIOL | FT-0606477 | UNII-50C1307PZG | NSC 513 | PENTYLENE GLYCOL [WHO-DD] | P1178 | EC 226-285-3 | 1,2-Pentanediol | InChI=1/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3 | N-Arachidoyl-D-sphingosine | 50C1307PZG | DTXSID10863522 | FT-0690841 |

Storage

Room temperature

Shipped In

Normal

Overview

1,2-Pentanediol belongs to the class of diol monomers commonly used in the preparation of various polymers including polyesters and polyurethanes. These polymers are used in packaging, engineering plastic, textiles, cosmetics, detergents, lubricants, optical films, polyester resins, polyurethane foams, inks, adhesives, and sealants due to their desirable properties such as flexibility, durability, chemical resistance, and thermal insulation properties. 1,2-Pentanediol also finds diverse applications, serving as an organic solvent, plasticizer, surfactant, and reactant in the synthesis of various compounds.

Specifications

Synonyms

(+/-)-1,2-PENTANEDIOL | FT-0606477 | UNII-50C1307PZG | NSC 513 | PENTYLENE GLYCOL [WHO-DD] | P1178 | EC 226-285-3 | 1,2-Pentanediol | InChI=1/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3 | N-Arachidoyl-D-sphingosine | 50C1307PZG | DTXSID10863522 | FT-0690841 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488186755

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186755

Canonical Smiles

CCCC(CO)O

IUPAC Name

pentane-1,2-diol

InChIKey

WCVRQHFDJLLWFE-UHFFFAOYSA-N

INCHI

1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3

Isomeric SMILES

CCCC(CO)O

WGK Germany

1

RTECS

SA0455000

Molecular Weight

104.15

Beilstein

1(4)2538

Reaxy-Rn

1719151

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719151&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Polyols
          • Level6 1,2-diols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Polyols
• Direct Parent: 1,2-diols
• Alternative Parents: Secondary alcohols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - 1,2-diol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
• 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

• Sensitivity: Moisture sensitive
• Refractive Index: 1.439
• Flash Point(°F): 230.0°F
• Flash Point(°C): 105 °C
• Boil Point(°C): 206 °C
• Molecular Weight: 104.150 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 104.084 Da
• Monoisotopic Mass: 104.084 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 37.100
• 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