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(R)-(+)-1-Phenyl-1,3-propanediol - 99.0% (sum of enantiomers, GC), high purity , CAS No.103548-16-9
Basic Description
Synonyms
103548-16-9 | (R)-(+)-1-Phenyl-1,3-propanediol | (R)-1-PHENYL-1,3-PROPANEDIOL | (R)-1-Phenylpropane-1,3-diol | (1R)-1-phenylpropane-1,3-diol | 1,3-Propanediol,1-phenyl-, (1R)- | SCHEMBL973028 | DTXSID90370608 | RRVFYOSEKOTFOG-SECBINFHSA-N | (1R)-1-phenylpropane-1,3-diol; | (
Specifications & Purity
≥99%(GC), sum of enantiomers
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
(1R)-1-phenylpropane-1,3-diol
INCHI
InChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m1/s1
InChIKey
RRVFYOSEKOTFOG-SECBINFHSA-N
Smiles
C1=CC=C(C=C1)C(CCO)O
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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