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1-Phenylethanol

CAT: 0013-GTR19237105-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237105-02Size:100 mg
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Description
1-Phenylethanol has a nongenotoxic mode of action responsible for the lung and liver tumors observed in mice following 2 years of inhalation exposure to ethylbenzene.1-Phenylethanol is one of the major primary phase-I metabolites of ethylbenzene. In principle it may yield an electrophilic intermediate by phase-II metabolism. Because of the extensive use of ethylbenzene as a solvent, 2-year carcinogenicity inhalation studies were carried out leading to renal hyperplasia and tubular neoplasms both in male and female rats and alveolar/bronchiolar neoplasms in male mice and hepatocellular neoplasms in female mice. Whereas the mechanism underlying the increased renal tumor incidences in rats has been clarified, the mechanism of tumor formation (genotoxic or nongenotoxic mode of action) in the lung and liver of mice is still unclear.
CAS Number
98-85-1
Purity
>98% (HPLC)
Solubility
DMSO, Pyridine, Methanol, Ethanol, etc.
Molecular Formula
C8H10O
Molecular Weight
122.2
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

1-Phenylethanol

1-phenylethanol is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has a role as a mouse metabolite.

CAS Number98-85-1
PubChem CID7409
IUPAC Name1-phenylethanol
Molecular FormulaC8H10O
Molecular Weight122.16
XLogP1.4
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity74
SMILES
CC(C1=CC=CC=C1)O
InChI
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChIKey
WAPNOHKVXSQRPX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Phenylethanol
CAS: 98-85-1
CID: 7409
Formula: C8H10O
MW: 122.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight122.16
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass122.073164938
Monoisotopic Mass122.073164938
Topological Polar Surface Area20.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity74.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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