3-Hydroxy-α-methylbenzyl Alcohol - ≥98%(GC) , CAS No.2415-09-0

CAS: 2415-09-0 Cat. No.: H157331 Molecular Weight: 138.17 EC Number: 808-121-8

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS000249116 | H1433 | 1-(3-HYDROXYPHENYL)ETHANOL | 3,4-hydroxyphenylethanol | 3-hydroxy-alpha-methylbenzyl alcohol | AS-31336 | SY005071 | COJRWHSKVYUZHQ-UHFFFAOYSA-N | SCHEMBL1793385 | 3-Hydroxy-2-methylbenzenemethanol | 3-HYDROXYPHENYLMETHYLCARBINOL |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000249116 | H1433 | 1-(3-HYDROXYPHENYL)ETHANOL | 3, 4-hydroxyphenylethanol | 3-hydroxy-alpha-methylbenzyl alcohol | AS-31336 | SY005071 | COJRWHSKVYUZHQ-UHFFFAOYSA-N | SCHEMBL1793385 | 3-Hydroxy-2-methylbenzenemethanol | 3-HYDROXYPHENYLMETHYLCARBINOL |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488198461
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198461
• Canonical Smiles: CC(C1=CC(=CC=C1)O)O
• IUPAC Name: 3-(1-hydroxyethyl)phenol
• InChIKey: COJRWHSKVYUZHQ-UHFFFAOYSA-N
• INCHI: 1S/C8H10O2/c1-6(9)7-3-2-4-8(10)5-7/h2-6,9-10H,1H3
• Isomeric SMILES: CC(C1=CC(=CC=C1)O)O
• Molecular Weight: 138.17
• Reaxy-Rn: 2433750
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2433750&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Secondary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - 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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 118 °C
• Molecular Weight: 138.160 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.068 Da
• Monoisotopic Mass: 138.068 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 103.000
• 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