1,5-Pentanediol - ≥97% , CAS No.111-29-5

CAS: 111-29-5 Cat. No.: P105588 Molecular Weight: 104.15 Beilstein Registry Number: 1560130 EC Number: 203-854-4

GRADE & PURITY ≥97%

Synonyms

BP-30035 | DTXSID2041256 | SCHEMBL18788 | HSDB 6807 | .omega.-Pentanediol | 1,5-Pentylene glycol | 4-01-00-02540 (Beilstein Handbook Reference) | J-002554 | NSC5927 | NSC-5927 | 1,5-pentane diol | CHEBI:185431 | DTXCID0021256 | WLN: Q5Q | 1,5-Pentanediol,

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

application：

1,5-Pentanediol is used as a plasticizer in cellulose products and adhesives. It is used as a brake fluid additive. It reacts with 3,4-dihydro-2H-pyran to get 5-tetrahydropyran-2-yloxy-pentan-1-ol. It is also used to prepare polyesters for emulsifying agents and resin intermediates. Further, it is used in ink, toner and colorant products. In addition to this, it is used in brake fluid compositions.

1,5-Pentanediol can be used in a modified polyol process for the preparation of colloidal gold nanoparticles. It is also the starting material for preparing 1,5‐pentanediol dibenzoate.

Specifications

Synonyms

BP-30035 | DTXSID2041256 | SCHEMBL18788 | HSDB 6807 | .omega.-Pentanediol | 1, 5-Pentylene glycol | 4-01-00-02540 (Beilstein Handbook Reference) | J-002554 | NSC5927 | NSC-5927 | 1, 5-pentane diol | CHEBI:185431 | DTXCID0021256 | WLN: Q5Q | 1, 5-Pentanediol,

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504751579
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751579
• Canonical Smiles: C(CCO)CCO
• IUPAC Name: pentane-1,5-diol
• InChIKey: ALQSHHUCVQOPAS-UHFFFAOYSA-N
• INCHI: 1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
• Isomeric SMILES: C(CCO)CCO
• WGK Germany: 1
• RTECS: SA0480000
• Molecular Weight: 104.15
• Beilstein: 1560130
• Reaxy-Rn: 1560130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1560130&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: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with water, soluble in methanol, ethanol, and acetone.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.449-1.451
• Flash Point(°F): 276.8 °F
• Flash Point(°C): 135℃
• Boil Point(°C): 242.4°C
• Melt Point(°C): -18°C
• Molecular Weight: 104.150 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• 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: 25.300
• 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

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