2-Pentanone

Athanor · official

C₅H₁₀O · 86.13 g/mol

IUPAC name: pentan-2-one

Also called methyl propyl ketone, MPK

Reagents Solvents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Harmful if swallowed · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name: pentan-2-one
Synonyms: methyl propyl ketone, MPK, PENTAN-2-ONE
+ 37 more
METHYL PROPYL KETONE, Ethyl acetone, Ethylacetone, Methyl n-propyl ketone, Propyl methyl ketone, Metylopropyloketon, Methylpropyl ketone, Methyl-propyl-cetone, FEMA No. 2842, FEMA Number 2842, 4-methyl-2-butanone, Methyl-n-propyl ketone, DTXSID0021888, AI3-32118, NSC-5350, I97392I10V, DTXCID301888, CHEBI:16472, RefChem:88968, 203-528-1, Pentanone, pentanone-2, NSC 5350, n-propyl methyl ketone, MFCD00009400, n-C3H7COCH3, 2-Pentanone (natural), Metylopropyloketon [Polish], CAS-107-87-9, Methyl-propyl-cetone [French], HSDB 158, EINECS 203-528-1, UN1249, BRN 0506058, 2-pentanal, UNII-I97392I10V, 3bh3
Molecular formula: C₅H₁₀O
Empirical formula: C₅H₁₀O
Molecular weight: 86.13 g/mol
Exact mass: 86.07316
CAS number: 107-87-9
PubChem CID: 7895
Canonical SMILES: CCCC(=O)C
Isomeric SMILES: CCCC(=O)C
InChI: InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChIKey: XNLICIUVMPYHGG-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless to water-white liquid[6]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Methyl propyl ketone appears as a clear colorless liquid with the odor of fingernail polish. Flash point 45 °F. Less dense than water and soluble in water. Hence floats on water. Density 0.809 g / cm3. Vapors heavier than air. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless to water-white liquid with a characteristic acetone-like odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless to water-white liquid with a characteristic acetone-like odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless to water-white liquid [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases CD-ROM. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2005-151 (2005)
Odor: Characteristic acetone-like odor[6]
Melting point: -78 °C (-108 °F, NTP 1992)[1]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
−78 °Cshown -108 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−78 °C -78 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−78 °C -108 °F [4] Occupational Safety and Health Administration (OSHA)
−78 °C -108 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 102 °C[3]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
100 to 101 °C 212 to 214 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
102 °Cshown 102 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
102 °C 215 °F [4] Occupational Safety and Health Administration (OSHA)
102 °C 102 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
102 °C 215 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.801-0.806 @25 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 0.809 at 68 °F (USCG, 1999) - Less dense 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.
– Relative density (water = 1): 0.8 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.81 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.801-0.806 @25 °C [7] PAC Chemical Database, U.S. Department of Energy
– 0.81 [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water, g/100ml at 20 °C: 4 (moderate)[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 10 to 50 mg/mL at 72 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– In water, 4.3X10+4 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth ed, Tucson, AZ: Univ Az, College of Pharmacy (1992)
–shown Solubility in water, g/100ml at 20 °C: 4 (moderate) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 6% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 0.91[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 0.91 [6] 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. 14
–shown 0.91 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: Vapor pressure, kPa at 20 °C: 1.6[3]
5 values
2 of 3 sources agree on it (most common value).
Value As written Source
12 mmHg 12 mmHg at 68 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
16 mmHg 16 mmHg at 77 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
21 mmHg 21 mmHg at 86 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
35.4 mmHg 35.4 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
12 mmHgshown Vapor pressure, kPa at 20 °C: 1.6 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: 7 °C c.c.[3]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
7 °C 45 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
7.2 °C 45 °F ( 7.0 °C) (Closed cup) [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-89
7 °Cshown 7 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
7 °C 45 °F [4] Occupational Safety and Health Administration (OSHA)
7 °C 45 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 505 °C[3]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
505 °C 941 °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.
452 °C 846 °F (452 °C) [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-89
505 °Cshown 505 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 0.473 cp at 25 °C[6]

Value	As written	Source
–	Methyl propyl ketone appears as a clear colorless liquid with the odor of fingernail polish. Flash point 45 °F. Less dense than water and soluble in water. Hence floats on water. Density 0.809 g / cm3. Vapors heavier than air.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless to water-white liquid with a characteristic acetone-like odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless to water-white liquid with a characteristic acetone-like odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless to water-white liquid	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases CD-ROM. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2005-151 (2005)

Value	As written	Source
−78 °Cshown	-108 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−78 °C	-78 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−78 °C	-108 °F	[4] Occupational Safety and Health Administration (OSHA)
−78 °C	-108 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
100 to 101 °C	212 to 214 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
102 °Cshown	102 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
102 °C	215 °F	[4] Occupational Safety and Health Administration (OSHA)
102 °C	102 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
102 °C	215 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.809 at 68 °F (USCG, 1999) - Less dense 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.
–	Relative density (water = 1): 0.8	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.81	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.801-0.806 @25 °C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.81	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	10 to 50 mg/mL at 72 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	In water, 4.3X10+4 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth ed, Tucson, AZ: Univ Az, College of Pharmacy (1992)
–shown	Solubility in water, g/100ml at 20 °C: 4 (moderate)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	6%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow = 0.91	[6] 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. 14
–shown	0.91	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
12 mmHg	12 mmHg at 68 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
16 mmHg	16 mmHg at 77 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
21 mmHg	21 mmHg at 86 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
35.4 mmHg	35.4 mm Hg at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
12 mmHgshown	Vapor pressure, kPa at 20 °C: 1.6	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
7 °C	45 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
7.2 °C	45 °F ( 7.0 °C) (Closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-89
7 °Cshown	7 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
7 °C	45 °F	[4] Occupational Safety and Health Administration (OSHA)
7 °C	45 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
505 °C	941 °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.
452 °C	846 °F (452 °C)	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-89
505 °Cshown	505 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

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: 6
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.8
H-bond donors: 0
H-bond acceptors: 1
Rotatable bonds: 2
TPSA (Å²): 17.1
Formal charge: 0
XLogP3: 0.9 PubChem
Complexity: 47 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C69.72%
H11.70%
O18.57%

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: 1.38 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.11 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.07 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 86.13
log P ≤ 5 (Crippen): 1.38
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

Danger

Most widely reported: 1,881 company reports to ECHA. Source [8].

Flammable
Harmful or irritant

NFPA 704[6]

H225Highly Flammable liquid and vapor (31.3% of reports)
H302Harmful if swallowed (92.7% of reports)
H319Causes serious eye irritation (91.1% of reports)
H335May cause respiratory irritation (74.6% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P319, P330, P337+P317, P370+P378, P403+P233, P403+P235, P405, P501

View all classifications (2)

[8] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.3% (6 of 1881) of reports.
[8] European Chemicals Agency (ECHA) · 1,881 reports · DangerH225, H302, H319, H335

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 200 ppm (700 mg/m³)[4]
PEL: TWA 200 ppm (700 mg/m3) See Appendix G[5]
REL-TWA (Time Weighted Average): 150 ppm (530 mg/m³)[4]
REL: TWA 150 ppm (530 mg/m3)[5]
TLV: 150 ppm as STEL[3]
IDLH: 1500 ppm (NIOSH, 2024)[1]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[9]
(General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Water flush - If this chemical contacts the skin, flush the contaminated skin with water. Where there is evidence of skin irritation, get medical attention. Breathing: Respiratory support Swallow: Medical attention immediately - If this chemical has been swallowed, get medical attention immediately.[5]
Fresh air, rest. Refer for medical attention.[3]

Storage

Fireproof.[3]
Store in tightly closed containers in a cool, well ventilated area away from oxidizers. Where possible, automatically pump liquid from drums or other storage containers to process containers. Sources of ignition such as smoking and open flames are prohibited where this chemical is handled, used or stored. Metal containers involving the transfer of 5 gallons or more of this chemical should be grounded and bonded. Drums must be equipped with self-closing valves, pressure vacuum bungs, and flame arresters.[6]

Incompatibilities

Above flash point explosive vapor/air mixtures may be formed. Reacts violently with strong oxidizers, brome trifluoride, strong bases, amines, and isocyanates.[6]
During evaporation of solvent hydrogen fluoride, an exothermic reaction between residual ketone and bromine trifluoride set in and accelerated to explosion.[6]
Oxidizers, bromine trifluoride[6]

Safety data sheets on the supplier’s page: Sinfoo Biotech, Hairui Chemical, Sigma-Aldrich.

Always read the supplier’s safety data sheet before working with it.

Spectra

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]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[6]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[7]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[8]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[9]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[10]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[11]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[12]SpectraBase · 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
[15]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.