(±)-1-Phenyl-1-propanol - ≥97% , CAS No.93-54-9

CAS: 93-54-9 Cat. No.: P107008 Molecular Weight: 136.19 Beilstein Registry Number: 1906759 EC Number: 202-256-0

GRADE & PURITY ≥97%

Synonyms

1-hydroxy-1-phenylpropane | AB88253 | NCGC00166078-01 | EN300-128217 | 1-Phenyl-1-propanol, >=97% | D01470 | Tox21_112275 | Unichol | 1-Phenyl-1-hydroxypropane | a-ethylbenzyl alcohol | Q-200134 | R-(+)-1-Phenylpropanol | Benzenemethanol, alpha-ethyl- | F

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-hydroxy-1-phenylpropane | AB88253 | NCGC00166078-01 | EN300-128217 | 1-Phenyl-1-propanol, >=97% | D01470 | Tox21_112275 | Unichol | 1-Phenyl-1-hydroxypropane | a-ethylbenzyl alcohol | Q-200134 | R-(+)-1-Phenylpropanol | Benzenemethanol, alpha-ethyl- | F

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504751258
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751258
• Canonical Smiles: CCC(C1=CC=CC=C1)O
• IUPAC Name: 1-phenylpropan-1-ol
• InChIKey: DYUQAZSOFZSPHD-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
• Isomeric SMILES: CCC(C1=CC=CC=C1)O
• WGK Germany: 3
• RTECS: DO5470000
• UN Number: 2810
• Molecular Weight: 136.19
• Beilstein: 1906759
• Reaxy-Rn: 1906759
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906759&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Secondary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

Associated Targets(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.5169
• Flash Point(°F): 194 °F
• Flash Point(°C): 90℃
• Boil Point(°C): 219°C
• Molecular Weight: 136.190 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 84.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Ya-Nan Gong, Qi-Yu Ma, Ying Wang, Jun-Hui Zhang, You-Ping Zhang, Rui-Xue Liang, Bang-Jin Wang, Sheng-Ming Xie, Li-Ming Yuan.  (2023)  Preparation of Chiral Porous Organic Cage Clicked Chiral Stationary Phase for HPLC Enantioseparation.  MOLECULES,  28  (7): (3235).  [PMID:37049997] [10.3390/molecules28073235]

2. Jingqiu Zhou, Xiujun Ren, Qiurong Luo, Die Gao, Qifeng Fu, Di Zhou, Fengjiao Zu, Zhining Xia, Lujun Wang.  (2020)  Ionic liquid functionalized β-cyclodextrin and C18 mixed-mode stationary phase with achiral and chiral separation functions.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:33189957] [10.1016/j.chroma.2020.461674]

3. Zi-Meng Wang, Cheng-Xiong Yang, Xiu-Ping Yan.  (2019)  Polysiloxane assisted fabrication of chiral crystal sponge coated capillary column for chiral gas chromatographic separation.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:31405571] [10.1016/j.chroma.2019.460420]

4. Xiujun Ren, Qiurong Luo, Di Zhou, Kailian Zhang, Die Gao, Qifeng Fu, Jun Liu, Zhining Xia, Lujun Wang.  (2020)  Thermoresponsive chiral stationary phase functionalized with the copolymer of β-cyclodextrin and N-isopropylacrylamide for high performance liquid chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:31992472] [10.1016/j.chroma.2020.460904]