1,3-Propanediol - for synthesis , CAS No.504-63-2

CAS: 504-63-2 Cat. No.: P432773 Formula: C₃H₈O₂ Molecular Weight: 76.09 Beilstein Registry Number: 969155 EC Number: 207-997-3

GRADE & PURITY for Synthesis

Synonyms

2-Deoxyglycerol | HSDB 8263 | J-503943 | CAS-504-63-2 | DTXCID6021246 | 1,3-PROPANEDIOL | 1,3-propane-diol | propan-1,3-diol | (HOCH2)2CH2 | CHEBI:16109 | InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H | 1,3-PROPANDIOL | propane 1.3-diol | 1.3-propanediol | C02457

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Deoxyglycerol | HSDB 8263 | J-503943 | CAS-504-63-2 | DTXCID6021246 | 1,3-PROPANEDIOL | 1,3-propane-diol | propan-1,3-diol | (HOCH2)2CH2 | CHEBI:16109 | InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H | 1,3-PROPANDIOL | propane 1.3-diol | 1.3-propanediol | C02457

Specifications & Purity

for synthesis

Storage

Room temperature

Shipped In

Normal

Grade

for Synthesis

Names and Identifiers

Pubchem Sid

528753709

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528753709

Canonical Smiles

C(CO)CO

IUPAC Name

propane-1,3-diol

InChIKey

YPFDHNVEDLHUCE-UHFFFAOYSA-N

INCHI

1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

Isomeric SMILES

C(CO)CO

WGK Germany

1

RTECS

TY2010000

Molecular Weight

76.09

Beilstein

969155

Reaxy-Rn

969155

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969155&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: a small molecule

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: 100g/L
• Refractive Index: 1.44
• Flash Point(°F): 165 °F
• Flash Point(°C): 74 °C
• Boil Point(°C): 214°C
• Melt Point(°C): -27°C
• Molecular Weight: 76.090 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 76.0524 Da
• Monoisotopic Mass: 76.0524 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 12.400
• 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