InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3

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Inherent Properties, Identifiers and References

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ChemSpider ID:	7621
Empirical Formula:	C₆H₁₂O
Molecular Weight:	100.1589
Nominal Mass:	100 Da
Average Mass:	100.1589 Da
Monoisotopic Mass:	100.088815 Da

Systematic Name:

4-methylpentan-2-one

SMILES:

O=C(C)CC(C)C

InChI:

InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3

InChIKey:

NTIZESTWPVYFNL-UHFFFAOYAQ

Original Reference(s)

Data Source	External ID(s)
CambridgeSoft Corporation	6631
ChemDB	3969541
ChemExper Chemical Directory	sNq@@dssUP@
ChemIDplus	000108101
ChemPacific	32244
DiscoveryGate	7909
DTP/NCI	5712
EPA DSSTox	N/A, 1634_NTPBSI_v2b, 199_EPAFHM_v4b, 462_HPVCSI_v2c, 955_NTPHTS_v2b
Food and Agriculture Organization of the United Nations	3112, 4-Methylpentan-2-one
NCGC	NCGC00091475-01
NIOSH	SA9275000
NIST	2095736432
NIST Chemistry WebBook	2095736432
NMRShiftDB	10008781
Oxford University Chemical Safety Data	N/A, N/A
PubChem	7909
Ryan Scientific	CD 11878, LTBB001865
Single Depositions	4-methyl-2-pentanone, 4-Methylpentan-2-one, MIBK, METHYL ISOBUTYL KETONE
Thomson Pharma	00385627
ZINC	ZINC01482107

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Melting Point: -80 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 242F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 117

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 115 - 117C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 64F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 13 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Freezing Point: -120F

No description available

Specific Gravity: 0.80

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.796-0.799

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.391-1.396

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Solubility: 2%

No description available

Ionization Potential: 9.30 eV

No description available

Vapor Pressure: 16 mmHg

No description available

miscellaneous

Appearance: Colorless liquid with a pleasant odor.

Visual appearance of the given substance.

Appearance: liquid

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents, strong bases.Highly flammable. Readily forms explosive mixtures with air.Note low flash point.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 2080 mg kg-1, IPR-RAT LD50 500 mg kg-1, UNR-MAM LD50 1396 mg kg-1, ORL-GPG LD50 1600 mg kg-1, IPR-MUS LD50 268 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Safety glasses. Good ventilation. Remove sources of ignitionsuch as hotplates from the working area.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, mucous membrane; headache, narcosis, coma; dermatitis; in animals: liver, kidney damage

No description available

Target Organs: Eyes, skin, respiratory system, central nervous system, liver, kidneys

No description available

Incompatibilities and Reactivities: Strong oxidizers, potassium tert-butoxide

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation

No description available

Exposure Limits: NIOSH REL : TWA 50 ppm (205 mg/m 3 ) ST 75 ppm (300 mg/m 3 ) OSHA PEL ?: TWA 100 ppm (410 mg/m 3 )

No description available

miscellaneous

Appearance: colourless, mobile liquid with a fruity, ethereal odour

Visual appearance of the given substance.

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

108-10-1[RN]

203-550-1[EINECS]

2-Methyl-4-pentanone

2-Methylpropyl methyl ketone

2-Pentanone, 4-methyl-

4-01-00-03305

4-Methyl-2-oxopentane

4-Methyl-2-pentanon

4-Methyl-2-pentanone

4-Methyl-pentan-2-on[German]

4-Methylpentan-2-one

Hexone

Isobutyl methyl ketone

Isobutyl-methylketon

Isopropyl acetone

Isopropylacetone[Wiki]

Ketone, isobutyl methyl

Methyl 2-Methylpropyl Ketone

METHYL ISOBUTYL KETONE

Methyl iso-Butyl Ketone

Methyl isobutyl ketone (MIBK)

Methylisobutylketon[German]

MIBK

MIK

4-Methyl-2-pentanone (natural)

methyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate

Methyl-isobutyl-cetone

Metilisobutilchetone

Metyloizobutyloketon

2-PENTANONE,4-METHYL METHYL,ISOBUTYL,KETONE

4-01-00-03305 (Beilstein Handbook Reference)

4-Methyl 2-pentanone

4-Methyl-pentan-2-on (DUTCH, GERMAN)

4-Metilpentan-2-one

isobutylmethyl ketone

Isohexanone

Methyl isobutyl ketone [UN1245] [Flammable liquid]

Methylisobutylketon (DUTCH, GERMAN)

Shell mibk

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Caswell No. 574AA

HSDB 148

UN 1245

AI3-01229

BRN 0605399

CCRIS 2052

EPA Pesticide Chemical Code 044105

FEMA No. 2731

FEMA Number 2731

NCGC00091475-01

NSC 5712

NSC5712

RCRA waste no. U161

Rcra waste number U161

UN1245

ZINC01482107

Predicted Properties

LogP:	ACD/LogP: 1.25 XLogP: 1.50 ALOGPS: 1.31	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.25	ACD/LogD (pH 7.4):	1.25
ACD/BCF (pH 5.5):	5.27	ACD/BCF (pH 7.4):	5.27
ACD/KOC (pH 5.5):	114.42	ACD/KOC (pH 7.4):	114.42
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.392	Molar Refractivity:	29.83 cm³
Molar Volume:	125 cm³