(R)-(+)-1-Phenyl-1,3-propanediol - ≥99%(GC), sum of enantiomers , CAS No.103548-16-9

CAS: 103548-16-9 Cat. No.: I165564 Molecular Weight: 152.19 Beilstein Registry Number: 4741110 EC Number: 182-502-0

GRADE & PURITY ≥99%(GC), sum of enantiomers

Synonyms

RRVFYOSEKOTFOG-SECBINFHSA-N | MFCD00145213 | A896419 | SCHEMBL973028 | (R)-1-phenyl-1,3-dihydroxypropane | (R)-3-phenyl-1,3-dihydroxypropane | DTXSID90370608 | (R)-(+)-1-Phenyl-1,3-propanediol | (R)-1-PHENYL-1,3-PROPANEDIOL | (1R)-1-phenylpropane-1,3-diol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

RRVFYOSEKOTFOG-SECBINFHSA-N | MFCD00145213 | A896419 | SCHEMBL973028 | (R)-1-phenyl-1, 3-dihydroxypropane | (R)-3-phenyl-1, 3-dihydroxypropane | DTXSID90370608 | (R)-(+)-1-Phenyl-1, 3-propanediol | (R)-1-PHENYL-1, 3-PROPANEDIOL | (1R)-1-phenylpropane-1, 3-diol

Specifications & Purity

≥99%(GC), sum of enantiomers

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(CCO)O
• IUPAC Name: (1R)-1-phenylpropane-1,3-diol
• InChIKey: RRVFYOSEKOTFOG-SECBINFHSA-N
• INCHI: 1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)[C@@H](CCO)O
• WGK Germany: 3
• Molecular Weight: 152.19
• Beilstein: 4741110
• Reaxy-Rn: 1909172
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1909172&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Secondary alcohols Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of 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

• Molecular Weight: 152.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 152.084 Da
• Monoisotopic Mass: 152.084 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 97.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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