New Search   Help   About   Login

Molecule Detail Page

Molecule name

1-Phenylethanol

Additional molecule names

Chinese zh
1-苯乙醇

Molecular Structure

Properties calculated from structure

PropertyValue ?
FormulaC8H10O
Weight122.164 [g/mol]
Complexity74.64
XLogP1.73
TPSA20.23
#HDonors1
#HAcceptors1
Gibbs Energy -9.0 [kcal/mol]
1H NMR spectrum Predict NMR spectrum (requires installed Java plugin)
Predict NMR spectrum (requires HTML5 compatible browser)
13C NMR spectrum Predict NMR spectrum (requires HTML5 compatible browser)
Isotopic distribution Predict Isotopic distribution

Structure representations/Cross-references

PropertyValue ?
SMILESCC(O)C=1C=CC=CC=1
InChIInChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI-Key InChIKey=WAPNOHKVXSQRPX-UHFFFAOYSA-N
KEGG ID C07112
ChEBI ID CHEBI:669 
PubChem-CID 7409

Taxonomy

toggle 2 taxonomy entries

Stereoisomers

toggle 1 molecule

Most similar molecules

toggle 1 molecule (tanimoto >90%)

Reactions the molecule is involved in

toggle 2 reactions

Pathways the molecule is involved in

toggle 1 pathway