Acetophenone
Athanor · official
C8H8O · 120.15 g/mol
IUPAC name: 1-phenylethanone
Also called methyl phenyl ketone, phenyl methyl ketone, hypnone
WarningHarmful if swallowed · Causes serious eye irritationNames and identifiers
- IUPAC name
- 1-phenylethanone
- Synonyms
- methyl phenyl ketone, phenyl methyl ketone, hypnone
+ 38 more
1-Phenylethanone, Methyl phenyl ketone, Phenyl methyl ketone, Acetylbenzene, Hypnone, Ethanone, 1-phenyl-, Benzoyl methide, Acetophenon, 1-phenylethan-1-one, Acetylbenzol, 1-Phenyl-1-ethanone, Benzoylmethide, Acetofenon, Benzene, acetyl-, USAF EK-496, Ketone, methyl phenyl, FEMA No. 2009, DTXSID6021828, RK493WHV10, NSC-7635, DTXCID501828, CHEBI:27632, RefChem:6370, 202-708-7, NSC 98542, NSC-98542, 1-phenyl-ethanone, Acetofenon [Czech], Phenylethanone, RCRA waste number U004, Hypnon, methylphenylketone, phenylmethylketone, NSC 7635, acetyl-benzen, Dymex, Acetophenone-alpha-13C, RCRA waste no. U004
- Molecular formula
- C8H8O
- Empirical formula
- C8H8O
- Molecular weight
- 120.15 g/mol
- Exact mass
- 120.05751
- CAS number
- 98-86-2
- PubChem CID
- 7410
- Canonical SMILES
- CC(=O)C1=CC=CC=C1
- Isomeric SMILES
- CC(=O)C1=CC=CC=C1
- InChI
- InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
- InChIKey
- KWOLFJPFCHCOCG-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
TemperaturePressureDensity
- Appearance
- Colorless liquid[5]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Acetophenone appears as a colorless liquid with a sweet pungent taste and odor resembling the odor of oranges. Freezes under cool conditions. Slightly soluble in water and denser than water. Hence sinks in water. Vapor heavier than air. A mild irritant to skin and eyes. Vapors can be narcotic in high concentrations. Used as a flavoring, solvent, and polymerization catalyst. [1] CAMEO Chemicals – CBI; Liquid [2] EPA Chemical Data Reporting (CDR) – COLOURLESS LIQUID OR WHITE CRYSTALS WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs) – A colorless liquid with a sweet pungent taste and odor resembling the odor of oranges. [4] Occupational Safety and Health Administration (OSHA) –shown Colorless liquid [5] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 11 - Odor
- Sweet pungent odor[5]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source –shown Sweet pungent odor [5] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 11 – Sweet, pungent and strong medicinal odor [5] Hazardous Substances Data Bank (HSDB)cites Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 6th ed.Boca Raton, FL 2010, p. 17 – Sweet almond-like smell [5] Hazardous Substances Data Bank (HSDB)cites O'Donoghue JL; Ketones of Six to Thirteen Carbons. Patty's Toxicology. 6th ed. (1999-2017). New York, NY: John Wiley & Sons, Inc. On-line Posting Date: 17 Aug 2012 - Melting point
- 19.7 °C[6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source 19.7 °C 67.5 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. 20 °C 20 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 19.7 °C 67.5 °F [4] Occupational Safety and Health Administration (OSHA) 19.7 °Cshown 19.7 °C [6] PAC Chemical Database, U.S. Department of Energy - Boiling point
- 201.7 °C (395.1 °F) at 760 mmHg (USCG, 1999)[1]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source 201.7 °Cshown 395.1 °F at 760 mmHg (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. 202 °C 202 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 201.7 °C 395.1 °F [4] Occupational Safety and Health Administration (OSHA) 202 °C 202 °C @760 [mm Hg] [6] PAC Chemical Database, U.S. Department of Energy - Density
- 1.026 @ 20°C[6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source – 1.028 at 68 °F (USCG, 1999) - Denser than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. – 1.03 g/cm³ [3] ILO-WHO International Chemical Safety Cards (ICSCs) – 1.028 [4] Occupational Safety and Health Administration (OSHA) –shown 1.026 @ 20°C [6] PAC Chemical Database, U.S. Department of Energy 1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
- Solubility in water
- Solubility in water, g/100ml at 25 °C: 0.6 (poor)[3]
3 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source – In water, 6,130 mg/L at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) – Miscible with ethanol at above 20 °C [5] Hazardous Substances Data Bank (HSDB)cites Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 6th ed.Boca Raton, FL 2010, p. 17 –shown Solubility in water, g/100ml at 25 °C: 0.6 (poor) [3] ILO-WHO International Chemical Safety Cards (ICSCs) - log P
- 1.58[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source – log Kow = 1.58 [5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 41 –shown 1.58 [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Vapor pressure
- 0.397 mmHg at 25 °C[5]
3 values
Sources disagree; from Hazardous Substances Data Bank (HSDB), the most authoritative.
Value As written Source 0.397 mmHgshown 0.397 mm Hg at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989., p. 355 1 mmHg Vapor pressure, kPa at 15 °C: 0.133 [3] ILO-WHO International Chemical Safety Cards (ICSCs) 0.2 mmHg 0.2 [mm Hg] @20 °C [6] PAC Chemical Database, U.S. Department of Energy - Flash point
- 82 °C (180 °F, USCG 1999)[1]
6 values
3 of 4 sources agree on it (most common value).
Value As written Source 82 °Cshown 180 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. 76 °C 76 °C (169 °F) - closed cup [5] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Safety Data Sheet for Acetophenone. Product Number: 42163, Version 3.9 (Revision Date 05/27/2016). Available from, as of June 27, 2017: https://www.sigmaaldrich.com/safety-center.html 77 °C 170 °F (77 °C) - closed cup [5] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-10 82 °C 82 °C - open cup [5] Hazardous Substances Data Bank (HSDB)cites International Program on Chemical Safety/European Commission; International Chemical Safety Card (ICSC) on Acetophenone (98-86-2), ICSC No. 1156 (Peer Review Status: October 24, 1994, Validated). Available from, as of June 28, 2017 https://www.inchem.org/documents/icsc/icsc/eics1156.htm 77 °C 77 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs) 82 °C 180 °F [4] Occupational Safety and Health Administration (OSHA) - Autoignition temperature
- 570 °C (1058 °F, USCG 1999)[1]
2 values
Sources disagree; from CAMEO Chemicals, the most authoritative.
Value As written Source 570 °Cshown 1058 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. 535 °C 535 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
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)
- 0.12
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 1
- TPSA (Ų)
- 17.1
- Formal charge
- 0
- XLogP3
- 1.6 PubChem
- Complexity
- 101 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
- C79.97%
- H6.71%
- O13.32%
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
- 1.89 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -2.2 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.1 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 120.15
- log P ≤ 5 (Crippen): 1.89
- 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
Harmonized EU classification (CLP Annex VI). Source [7].
- Harmful or irritant
- H302Harmful if swallowed
- H319Causes serious eye irritation
Precautionary statements: P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501
View all classifications (4)
- [7] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH302, H319
- [8] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (2 of 2981) of reports.
- [8] European Chemicals Agency (ECHA) · 2,981 reports · WarningH319
- [5] Hazardous Substances Data Bank (HSDB) · DangerH227, H302, H318
Exposure limits
- TLV: 10 ppm as TWA[3]
First aid
- SKIN OR EYE contact: Irrigate affected area with water for 15 min. (USCG, 1999)[1]
- Fresh air, rest. Refer for medical attention.[3]
- Remove contaminated clothes. Rinse skin with plenty of water or shower.[3]
- First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.[3]
Storage
- Separated from strong oxidants and strong bases. Ventilation along the floor.[3]
- Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Light sensitive. Store under inert gas.[5]
- Store in a flammable liquid storage area or approved cabinet away from ignition sources and corrosive and reactive materials. ... Before entering confined space where acetophenone may be present, check to make sure than an explosive concentration does not exist. Store in tightly closed containers in a cool, well-ventilated area. Metal containers involving the transfer of this chemical should be grounded and bonded. Where possible, automatically pump liquid from drums or other storage containers to process containers.[5]
- Separated from strong oxidants. Ventilation along the floor.[5]
Incompatibilities
Safety data sheets on the supplier’s page: Quality Control Solutions (QCS Standards), Sigma-Aldrich, LGC Standards.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (JEOL · 90 MHz · CDCl3) · Human Metabolome Database (HMDB) (Bruker · D2O) · SpectraBase (BRUKER AC-300)
- 13C NMRHuman Metabolome Database (HMDB) (Varian · 25.16 MHz · CDCl3) · Human Metabolome Database (HMDB) (Bruker · D2O) · SpectraBase
- 17O NMRSpectraBase
- GC-MSHuman Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-6M · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE) · MassBank Europe (JEOL JMS-01-SG-2 · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-6E · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80B · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (NEAT)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- Near IRSpectraBase (BRUKER IFS 88 · NIR Spectrometer= INSTRUMENT PARAMETERS=INST=BRUKER,RSN=7591,REO=2,CNM=HEI,ZFF=2)
- Vapor Phase IRSpectraBase (Bruker IFS 85 · Gas-GC)
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
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]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
- [2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
- [3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
- [5]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [7]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [8]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [10]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [11]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [12]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [13]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [14]NIST Mass Spectrometry Data Center · 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.