Phenetole
Athanor · official
C8H10O · 122.16 g/mol
IUPAC name: ethoxybenzene
Also called ethoxybenzene, phenyl ethyl ether
WarningFlammable liquid and vaporNames and identifiers
- IUPAC name
- ethoxybenzene
- Synonyms
- ethoxybenzene, phenyl ethyl ether, Ethoxybenzene
+ 37 more
Ethyl phenyl ether, Benzene, ethoxy-, Phenetol, Phenyl ethyl ether, Benzene, ethoxy, Phenoxyethane, Ether, ethyl phenyl, RB8LU2C57F, NSC-406706, DTXSID7059278, CHEBI:67129, RefChem:929009, DTXCID7032767, 203-139-7, MFCD00009090, Ether, ethyl phenyl-, A Phenoxyethane, 1-Ethoxybenzene, Ethoxybenzene; Ethyl phenyl ether; NSC 406706; Phenetol; Phenoxyethane; Phenyl ethyl ether, HSDB 112, EINECS 203-139-7, NSC 406706, aphenoxyethane, ethoxy-benzene, Phenylcthylether, AI3-05616, Ethoxybenzene, 99%, PHENETOLE [MI], PHENETOLE [HSDB], SCHEMBL932, SCHEMBL933, EC 203-139-7, WLN: 2OR, SCHEMBL18492, SCHEMBL21151, SCHEMBL49802, SCHEMBL128508
- Molecular formula
- C8H10O
- Empirical formula
- C8H10O
- Molecular weight
- 122.16 g/mol
- Exact mass
- 122.07316
- CAS number
- 103-73-1
- PubChem CID
- 7674
- Canonical SMILES
- CCOC1=CC=CC=C1
- Isomeric SMILES
- CCOC1=CC=CC=C1
- InChI
- InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
- InChIKey
- DLRJIFUOBPOJNS-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- COLORLESS[1]
- Odor
- DISTINCTIVE ODOR[1]
- Density
- Reported, but no value passed the checks.
The 2 values and why
- % IN SATURATED AIR: 0.224 (could not be read; source [1])
- DENSITY OF SATURATED AIR: 1.01 (AIR= 1.0) (could not be read; source [1])
- Solubility in water
- Water Solubility = 5.69 × 10² mg/L at 25 °C[1]
- log P
- Log Kow = 2.51[1]
- Vapor pressure
- Vapor pressure = 1.56 mmHg at 25 °C[1]
- Flash point
- 63 °C (145 °F)OC[1]
- Viscosity
- Reported, but no value passed the checks.
The value and why
- Liquid viscosity = 4.2389X10-3 Pa.s @ melting point (no temperature given; source [1])
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 9
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.25
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 2
- TPSA (Ų)
- 9.2
- Formal charge
- 0
- XLogP3
- 2.5 PubChem
- Complexity
- 65 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C78.65%
- H8.25%
- O13.10%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 2.09 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -2.27 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.04 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 122.17
- log P ≤ 5 (Crippen): 2.09
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 1
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Warning
Most widely reported: 52 company reports to ECHA. Source [2].
- Flammable
- H226Flammable liquid and vapor
Precautionary statements: P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501
Safety data sheets on the supplier’s page: Shenghe Chemical, ChemoSapiens, Combi-Blocks.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRSpectraBase (BRUKER AC-300)
- 13C NMRSpectraBase
- 17O NMRSpectraBase
- GC-MSMassBank of North America (MoNA) (HITACHI RMU-6L · EI-B · positive) · MassBank of North America (MoNA) (HITACHI RMU-7M · EI-B · positive) · MassBank of North America (MoNA) (HITACHI M-80B · EI-B · positive) · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-6L · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80B · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Bruker IFS 85 · Film)
- ATR-IRSpectraBase (ATR-Neat)
- Near IRSpectraBase (BRUKER IFS 88 · NIR)
- Vapor Phase IRSpectraBase (Bruker IFS 85 · Gas-GC)
- RamanSpectraBase
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [7]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.