| Identification | More | [Name]
4-Heptanone | [CAS]
123-19-3 | [Synonyms]
2-HEPTANONE
4-HEPTANONE
AMYL METHYL KETONE
BUTYRONE
DI-N-PROPYL KETONE
DIPROPYL KETONE
FEMA 2544
FEMA 2546
HEPTANONE, 2-
MAK
METHYL AMYL KETONE
METHYL N-AMYL KETONE
METHYL N-PENTYL KETONE
METHYL PENTYL KETONE
N-AMYL METHYL KETONE
(n-C3H7)2CO
4-Heptanon
4-Oxoheptane
Di-n-propylketon
Dipropylketon | [EINECS(EC#)]
204-608-9 | [Molecular Formula]
C7H14O | [MDL Number]
MFCD00009403 | [Molecular Weight]
114.19 | [MOL File]
123-19-3.mol |
| Chemical Properties | Back Directory | [Appearance]
colourless liquid | [Melting point ]
-33 °C (lit.) | [Boiling point ]
145 °C (lit.) | [density ]
0.817 g/mL at 25 °C(lit.) | [vapor density ]
3.94 (vs air)
| [vapor pressure ]
5.2 mm Hg ( 20 °C)
| [FEMA ]
2546 | [refractive index ]
n20/D 1.408(lit.)
| [Fp ]
120 °F
| [storage temp. ]
Flammables area | [solubility ]
H2O: insoluble | [form ]
Liquid | [color ]
Clear colorless to light yellow | [Odor]
at 10.00 % in dipropylene glycol. fruity cheese sweet cognac pineapple | [Stability:]
Stable. Flammable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents. | [biological source]
synthetic | [explosive limit]
1%(V) | [Odor Type]
fruity | [Water Solubility ]
4.6 g/L (20 ºC) | [Thermal Conductivity]
0.131 W/(m·K) at 25 ℃ | [JECFA Number]
287 | [Merck ]
14,3345 | [BRN ]
1699049 | [Specific Activity]
221-299nmol/min·mg | [Henry's Law Constant]
5.1×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) | [Dielectric constant]
12.6（17℃） | [Exposure limits]
TLV-TWA 235 mg/m3 (50 ppm) (NIOSH). | [Cosmetics Ingredients Functions]
PERFUMING | [InChI]
1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 | [InChIKey]
HCFAJYNVAYBARA-UHFFFAOYSA-N | [SMILES]
CCCC(=O)CCC | [LogP]
1.97 | [CAS DataBase Reference]
123-19-3(CAS DataBase Reference) | [NIST Chemistry Reference]
4-Heptanone(123-19-3) | [EPA Substance Registry System]
123-19-3(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
 
GHS02,GHS07 | [Signal word ]
Warning | [Hazard statements ]
H226-H332 | [Precautionary statements ]
P210-P233-P240-P241-P242-P304+P340+P312 | [Hazard Codes ]
Xn | [Risk Statements ]
R10:Flammable.
R20/22:Harmful by inhalation and if swallowed .
R20:Harmful by inhalation. | [Safety Statements ]
S24/25:Avoid contact with skin and eyes . | [OEB]
A | [OEL]
TWA: 50 ppm (235 mg/m3) | [RIDADR ]
UN 2710 3/PG 3
| [WGK Germany ]
2
| [RTECS ]
MJ5600000
| [Autoignition Temperature]
430 °C | [TSCA ]
Yes | [REACH Registrations]
Active | [HazardClass ]
3 | [PackingGroup ]
III | [HS Code ]
29141900 | [Storage Class]
3 - Flammable liquids | [Hazard Classifications]
Acute Tox. 4 Inhalation
Flam. Liq. 3 | [Safety Profile]
and skin contact. A
skin and eye irritant. Flammable liquid when
exposed to heat or flame; can react with
oxidizing materials. To fight fire, use CO2,
dry chemical, alcohol foam, fog, and mist.
When heated to decomposition it emitsacrid smoke and fumes. See also
KETONES. | [Hazardous Substances Data]
123-19-3(Hazardous Substances Data) | [Toxicity]
LD50 orally in Rabbit: 3021 mg/kg LD50 dermal Rabbit 4585 mg/kg |
| Hazard Information | Back Directory | [General Description]
A colorless liquid with a pleasant odor. Insoluble in water and less dense than water. Flash point 120°F. Toxic by inhalation. A skin irritant. Used to make flavorings and as a solvent. | [Reactivity Profile]
DIPROPYL KETONE(123-19-3) is incompatible with the following: Oxidizers . | [Air & Water Reactions]
Flammable. Insoluble in water. | [Health Hazard]
Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. | [Chemical Properties]
4-Heptanone has a penetrating odor and burning taste. | [Chemical Properties]
colourless liquid | [Occurrence]
Reported found in apple juice, papaya, pear, cabbage, baked potato, roasted peanut, chicken fat, coffee, bachang (Mangifera foetida L ) and rooibus tea (Aspalathius linearis) | [Uses]
4-Heptanone is used as a solvent for nitrocellulose as well as in organic synthesis. It is involved in the preparation of flavorings. It is used as an intermediate in the synthesis of active pharmaceutical ingredients. Further, it is used in paints and coatings. | [Uses]
Dipropyl ketone (DPK) is used as a solventin oils, resins, nitrocellulose, and polymers;and as a flavoring compound. | [Uses]
Solvent for nitrocellulose, oils, resins,
and polymers and in flavorings | [Definition]
ChEBI: 4-heptanone is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane. | [Preparation]
By passing butyric acid over wood coal at 425°C and then over cerium oxide at 500°C or over thorium oxide; also over manganese oxide at 400 to 425°C. | [Aroma threshold values]
Detection: 8.2 to 41 ppb; aroma characteristics at 1.0%: sweet ethereal, banana fruity, pungent, green apple with cheese nuances. | [Taste threshold values]
Taste characteristics at 5 ppm: fruity, banana, green apple, blue cheese with nut-like nuances. | [Synthesis Reference(s)]
The Journal of Organic Chemistry, 59, p. 245, 1994 DOI: 10.1021/jo00080a042 | [Fire Hazard]
Combustible liquid; flash point (closed cup)
49°C (120°F); vapor density 3.9 (air = 1);
vapor pressure 5.2 torr at 20°C (68°F); fireextinguishing agent: “alcohol” foam or water
spray. DPK forms explosive mixtures with
air; LEL and UEL values have not been
reported. It is incompatible with strong acids,
alkalies, and oxidizers.
. | [Biochem/physiol Actions]
Taste at 5 ppm | [Potential Exposure]
High or repeated exposures maydamage the liver and kidney. Repeated contact can dry outthe skin, causing irritation and rash. | [Metabolism]
When 950 mg methyl amyl ketone/kg body weight was administered orally to rabbits, 40% was excreted as heptyl-2-glucuronide, and traces of the unchanged ketone were also found in the urine (Kamil, Smith & Williams, 1953). 2-Heptanone (methyl amyl ketone) was identified as being among the approximately 300 compounds present in the volatile constituents of urine from male and female subjects (Zlatkis & Liebich, 1971). | [storage]
Color Code—Red: Flammability Hazard: Store ina flammable liquid storage area or approved cabinet awayfrom ignition sources and corrosive and reactive materials.Prior to working with dipropyl ketone you should be trainedon its proper handling and storage. Store in tightly closedcontainers in a cool, well-ventilated area away from oxidizers. 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. Drums must be equipped withself-closing valves, pressure vacuum bungs, and flamearresters. Use only nonsparking tools and equipment, especially when opening and closing containers of this chemical. Sources of ignition, such as smoking and open flames,are prohibited where this chemical is used, handled, orstored in a manner that could create a potential fire orexplosion hazard. Wherever this chemical is used, handled,manufactured, or stored, use explosion-proof electricalequipment and fittings | [Shipping]
This compound requires a shipping label of“FLAMMABLE LIQUID.” It falls in Hazard Class 3 andPacking Group II. | [Purification Methods]
Dry 4-pentanone with CaSO4, then distil it from P2O5 under nitrogen. [Beilstein 1 IV 3323.] | [Incompatibilities]
If this chemical gets into the eyes, remove anycontact lenses at once and irrigate immediately for at least15 min, occasionally lifting upper and lower lids. Seek medical attention immediately. If this chemical contacts theskin, remove contaminated clothing and wash immediatelywith soap and water. Seek medical attention immediately. Ifthis chemical has been inhaled, remove from exposure,begin rescue breathing (using universal precautions, including resuscitation mask) if breathing has stopped and CPR ifheart action has stopped. Transfer promptly to a medicalfacility. When this chemical has been swallowed, getmedical attention. Give large quantities of water and inducevomiting. Do not make an unconscious person vomit. | [Toxics Screening Level]
The initial threshold screening level (ITSL) for dipropyl ketone is 250 μg/m3 based on an annual averaging time. | [Waste Disposal]
DPK is burned in a chemical incineratorequipped with an afterburner and scrubber. |
| Questions And Answer | Back Directory | [Description]
4-Heptanone is an organic ketone containing seven carbon atoms. It can be found in urine samples of human being. It arises from in vivo beta-oxidation of 2-ethylhexanoic acid (EHA) from plasticisers, which is similar to the formation of 3-heptanone from valproic acid. It is mainly used as the solvents of nitrocellulose, nitrocellulose paint and synthetic resin and as the raw materials of organic synthesis. It can also be used as a internal standard of gas chromatography-mass spectrometry for the analysis of 3-monochloro-1, 2-propane diol which is a potential carcinogen found in soy sauce. It can be synthesized during the reaction of 1-butanol over base catalysts such as MgO.
| [References]
Walker V, and Mills GA. "Urine 4-heptanone: a beta-oxidation product of 2-ethylhexanoic acid from plasticisers. " Clinica Chimica Acta306.2(2001):51-61.
Dayrit, F. M., and M. R. Niñonuevo. "Development of an analytical method for 3-monochloropropane-1,2-diol in soy sauce using 4-heptanone as derivatizing agent." Food Additives & Contaminants 21.3(2004):204-9.
Plint, Neville, et al. "Catalysed synthesis of 4-heptanone from 1-butanol."Catalysis Today 49.1–3(1999):71-77.
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