Neopentyl glycol - ≥99% , CAS No.126-30-7

CAS: 126-30-7 Cat. No.: N103689 Molecular Weight: 104.15 Beilstein Registry Number: 605291 EC Number: 204-781-0

GRADE & PURITY ≥99%

Synonyms

2,2-Dimethyl-1,3-propanediol, 99% | NEOPENTYL GLYCOL [INCI] | CHEBI:143768 | NSC 55836 | 2,2-Dimethyltrimethylene glycol | AI3-05739 | D71071 | NCGC00249034-01 | Neol | ORISTAR NPG | 2,2-dimethyl-propane-1,3-diol | 2,2-Dimethylpropane-1,3-diol | FT-065371

Storage

Argon charged,Desiccated,Room temperature

Shipped In

Normal

Overview

2,2-Dimethyl-1,3-propanediol may be used in the synthesis of: · 2,2-dimethyl-1,3-propanediol cyclic phosphorochloridate · 2,2-dimethyl-1,3-propanediol cyclic phenylphosphonate · [1′,3′-(2′,2′-dimethylpropylene)]-2-iodo-3-octyl-5-thienylboronate · cyclic carbonate · 2,2-dimethyl-1,3-propanediol bis(cyclic-2,2-dimethyltrimethylene phosphite)

Specifications

Synonyms

2, 2-Dimethyl-1, 3-propanediol, 99% | NEOPENTYL GLYCOL [INCI] | CHEBI:143768 | NSC 55836 | 2, 2-Dimethyltrimethylene glycol | AI3-05739 | D71071 | NCGC00249034-01 | Neol | ORISTAR NPG | 2, 2-dimethyl-propane-1, 3-diol | 2, 2-Dimethylpropane-1, 3-diol | FT-065371

Specifications & Purity

≥99%

Storage

Argon charged, Desiccated, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504753461
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753461
• Canonical Smiles: CC(C)(CO)CO
• IUPAC Name: 2,2-dimethylpropane-1,3-diol
• InChIKey: SLCVBVWXLSEKPL-UHFFFAOYSA-N
• INCHI: 1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
• Isomeric SMILES: CC(C)(CO)CO
• WGK Germany: 1
• RTECS: TY5775000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 104.15
• Beilstein: 605291
• Reaxy-Rn: 605291
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605291&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

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Moisture sensitive
• Flash Point(°F): 217.4 °F
• Flash Point(°C): 107℃
• Boil Point(°C): 210°C
• Melt Point(°C): 127°C
• Molecular Weight: 104.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 44.000
• 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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