Acetone

Properties, data and information sources.

Contents

Acetone is an organic chemical compound from the group of ketones (alkanones).

Names and Identifiers

Name
Acetone

Formula
C₃H₆O

Molar mass
58.08 (g/mol)

CAS registry number
67-64-1

EC number EINECS
200-662-2

InChI Key
CSCPPACGZOOCGX-UHFFFAOYSA-N

Systematic name
Propan-2-one

Other names, synonyms
Dimethyl ketone; Ketone propane; β-Ketopropane; Propanone; 2-Propanone; Pyroacetic spirit

INCI name
ACETONE

Latin name
Acetonum; Spiritus pyroaceticus

Chemical formulas

Molecular formula and structural formula of Acetone:

C₃H₆O

M_r = 58.08 g/mol

Propan-2-one
SMILES: CC(=O)C

Data and Properties

In its pure state, acetone is a colorless, highly volatile liquid with a sweet smell.

solubility:
+ Soluble in water and most organic solvents.
partition coefficient logP = -0.16.

melting point
-94.7 °C

boiling point
56.05 °C

flash point
-20 °C

ignition temperature
465 °C

density
0.7845 g cm^-3 at 25 °C

pK_a value
pK_1a = 19.16

pK_2a = 26.5 (in DMSO)

vapor pressure
9.39 kPa (0 °C)

30.6 kPa (25 °C)

viscosity
0.4013 mPa s at 0°C
0.3311 mPa s at 20°C
0.295 mPa s at 25 °C
0.2562 mPa s at 50°C

surface tension
26.2 dyn/cm at 0°
23.7 dyn/cm at 20°C

refractive index
n_D = 1.3588 at 20 °C

standard enthalpy of formation
-249 kJ/mol

standard entropie
200.4 J/(mol K) at 25 °C

enthalpy of combustion
-1.772 MJ/mol

heat capacity
125.45 J/(mol K)

dipole moment
2.88(3) D

permittivity
20.7 ε_{0 at 25°C}
(dielectric constant)

magnetic susceptibility χ
-33.78 × 10^-6 cm³ mol^-1

Spectroscopic data:

The fully deuterated acetone-d6 is a common solvent used in NMR spectroscopy.

SPLASH (mass spectra)
splash10-052f-9000000000-14f33068e4ba092deb77
splash10-0006-9000000000-23fa1a3953b34b4d17db
splash10-0a4l-9000000000-4a0900faf782fa344db9
splash10-0a4i-9000000000-cbc26702df42f89389a4

MoNA Mass Bank of North America (mass spectrum)
CSCPPACGZOOCGX-UHFFFAOYSA-N

SpectraBase (NMR, IR, FTIR, Raman, UV-Vis, MS ... spectra)
GSiYyQPXVDF

NIST IR-Spektrum
Acetone

Human Metabolome Database (GC-MS, LC-MS/MS spectra, NMR)
HMDB0001659

Calculated NMR spectrum (Predict Spectra via NMRDB)
¹H NMR Spektrum, ¹³C NMR Spektrum.

Percentage and isotopic composition:

Mass-related elemental composition and isotope proportions of the compound Acetone - C₃H₆O - calculated based on molecular mass.

Symbol
Element ENumber x
of atoms E_xData of the element
and isotopes *Percentages
of isotopesPercentage of
E_x in formula massC
Carbon3 A_r = 12.011 u
ΣA_r = 36.033 u
¹²C: 12 u [98,94 %]
¹³C: 13.00335 u [1,06 %]
¹⁴C: 14.00324 u [<< 1 %]
¹²C: 61.38266 %
¹³C: 0.65763 %
¹⁴C: trace
62.0403 %H
Hydrogen6 A_r = 1.008 u
ΣA_r = 6.048 u
³H: 3.01605 u [<< 1 %]
¹H: 1.00783 u [99,99 %]
²H: 2.0141 u [0,01 %]
³H: trace
¹H: 10.41218 %
²H: 0.00104 %
10.4132 %O
Oxygen1ΣA_r = 15.999 u
¹⁶O: 15.99491 u [99,757 %]
¹⁷O: 16.99913 u [0,03835 %]
¹⁸O: 17.99916 u [0,205 %]
¹⁶O: 27.47955 %
¹⁷O: 0.01056 %
¹⁸O: 0.05647 %
27.5465 %

*) The third column lists the atomic masses or isotope masses of the elements involved and - in square brackets - the natural isotope composition.

More calculated data

The molar mass is M = 58.08 grams per mole.

The amount of substance in one kilogram of the substance is n = 17.218 mol.

The amount of substance in one gram of the substance is n = 0.017 mol.

Monoisotopic mass: 58.0418648122 Da - related to ¹²C₃¹H₆¹⁶O.

Use in Cosmetics

INCI Name: ACETONE

The substance is approved in the EU as an ingredient in cosmetic products in the function of a denaturant, fragrance and solvent.

Source: CosIng (Cosmetic Ingredient Database) number: 31573.

Fragrance, flavoring agent

Very rarely used fragrance.

EU regulations: See food flavors database Ref.-Nr. 4065 (EU Food Flavourings Database).

FLAVIS
07.050

JECFA
139

FEMA
3326

Hazard warnings according to GHS

(General information without guarantee of accuracy and completeness! The information does not replace the chemical safety data sheet or a risk assessment, but rather provides a general overview of the risk posed by the hazardous substance.

Signal word: Danger

GHS hazard statements (H phrases):

H225
Highly flammable liquid and vapour

H319
Causes serious eye irritation

H336
May cause drowsiness or dizziness

GHS precautionary statements (P phrases):

P210 P240 P305+351+338 P403+233

The explosion range is between 2.5 vol.‑% (60 g/m³) and 14.3 vol.‑% (345 g/m³).

LD50 (rat, oral): 5800 mg/kg.

Labeling in the EU: See ECHA Substance Infocard 100.000.602.

For toxicology and occupational safety when handling Acetone as well as measures to be taken in case of danger, see: Hazardous Substances Information System GESTIS, ZVG-Nr. 011230.

International Chemical Safety Card ICSC (SDS, MSDS): See ICSC: 0087.

Note: The labeling requirement according to the CLP Regulation (EU) does not apply, among other things, to certain substances and mixtures for end users that are in the form of finished products, such as pharmaceuticals, veterinary drugs, cosmetics, certain medical products and medical devices, food or feed, as well as certain Food additives or flavorings. Special legal regulations may need to be adhered to here.

External Sources

PubChem:ID 180ChemSpider:ID 175Kegg database DBGET:ID D02311UNII of the FDA (USA):Unique Ingredient Identifier 1364PS73AFEPA CompTox Chemicals Dashboard:DTXSID8021482

Manufacturers and Sources of Supply

Acetone as a commercial product from internationally active suppliers and search for analogues see: ZINC000000895111.

The table below lists producers and suppliers of Acetone as a commercial chemical for laboratories, research, industry and production with the corresponding contact details.

Literature Sources

[0] - Specialist and research articles in scientific journals via PubMed: Acetone.

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Last update: 2024-08-31

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