2-Benzyloxy-1,3-propanediol - ≥97% , CAS No.14690-00-7

CAS: 14690-00-7 Cat. No.: B131985 Molecular Weight: 182.22 Beilstein Registry Number: 6(4)2247

GRADE & PURITY ≥97%

Synonyms

2-O-Benzylglycerol | 2-(Phenylmethoxy)-1,3-propanediol | 2-benzyloxy-propane-1,3-diol | 1,3-Propanediol, 2-(phenylmethoxy)- | 4-06-00-02247 (Beilstein Handbook Reference) | InChI=1/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11 | FT-0663008 | 1,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-O-Benzylglycerol | 2-(Phenylmethoxy)-1, 3-propanediol | 2-benzyloxy-propane-1, 3-diol | 1, 3-Propanediol, 2-(phenylmethoxy)- | 4-06-00-02247 (Beilstein Handbook Reference) | InChI=1/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H, 5H2, (H, 10, 11 | FT-0663008 | 1,

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188618
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188618
• Canonical Smiles: C1=CC=C(C=C1)COC(CO)CO
• IUPAC Name: 2-phenylmethoxypropane-1,3-diol
• InChIKey: UDIPIOHLDFSMLR-UHFFFAOYSA-N
• INCHI: 1S/C10H14O3/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
• Isomeric SMILES: C1=CC=C(C=C1)COC(CO)CO
• RTECS: TY3181000
• Molecular Weight: 182.22
• Beilstein: 6(4)2247
• Reaxy-Rn: 1953926
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1953926&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Glycerol ethers Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Glycerolipid - Glycerol ether - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: Air Sensitive,Hygroscopic
• Melt Point(°C): 42 °C
• Molecular Weight: 182.220 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 182.094 Da
• Monoisotopic Mass: 182.094 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 117.000
• 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