2-Methyl-3-phenyl-2-propen-1-ol - ≥95%(GC) , CAS No.1504-55-8

CAS: 1504-55-8 Cat. No.: M158501 Molecular Weight: 148.21 EC Number: 216-128-7

GRADE & PURITY ≥95%(GC)

Synonyms

trans-2-Methyl-3-phenyl-2-propen-1-ol | trans-2-Methyl-3-phenyl-2-propen-1-ol, 95% | NSC-6780 | Methyl cinnamic alcohol | (E)-2-methyl-3-phenylprop-2-en-1-ol | AKOS015913010 | 4-Hydroxybenzenesulfonic acid (2:1) | 2-methyl-3-phenylprop-2-en-1-ol | M0585 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

trans-2-Methyl-3-phenyl-2-propen-1-ol | trans-2-Methyl-3-phenyl-2-propen-1-ol, 95% | NSC-6780 | Methyl cinnamic alcohol | (E)-2-methyl-3-phenylprop-2-en-1-ol | AKOS015913010 | 4-Hydroxybenzenesulfonic acid (2:1) | 2-methyl-3-phenylprop-2-en-1-ol | M0585 |

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504764104
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764104
• Canonical Smiles: CC(=CC1=CC=CC=C1)CO
• IUPAC Name: (E)-2-methyl-3-phenylprop-2-en-1-ol
• InChIKey: LLNAMUJRIZIXHF-VQHVLOKHSA-N
• INCHI: 1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-7,11H,8H2,1H3/b9-7+
• Isomeric SMILES: C/C(=C\C1=CC=CC=C1)/CO
• WGK Germany: 2
• RTECS: GE2340000
• Molecular Weight: 148.21
• Reaxy-Rn: 2040727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040727&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamyl alcohols

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamyl alcohols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamyl alcohols
• Alternative Parents: Benzene and substituted derivatives Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamyl alcohol - Benzenoid - Monocyclic benzene moiety - 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 cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol 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

Chemical and Physical Properties

• Refractive Index: 1.572
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 93°C/1.5mmHg
• Molecular Weight: 148.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 148.089 Da
• Monoisotopic Mass: 148.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Hongbo Yu, Jihao Zhao, Chunzheng Wu, Bo Yan, Shuangliang Zhao, Hongfeng Yin, Shenghu Zhou.  (2021)  Highly Efficient Ir–CoOx Hybrid Nanostructures for the Selective Hydrogenation of Furfural to Furfuryl Alcohol.  LANGMUIR,      [PMID:33492955] [10.1021/acs.langmuir.0c03367]