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| CAS No.: | 123-19-3 |
|---|---|
| Name: | 4-Heptanone |
| Molecular Structure: | |
|
|
|
| Formula: | C7H14O |
| Molecular Weight: | 114.188 |
| Synonyms: | 4-Oxoheptane;Butyrone;Di-n-Propyl ketone;Dipropyl ketone;GBL;NSC 8692;Propyl ketone; |
| EINECS: | 204-608-9 |
| Density: | 0.808 g/cm3 |
| Melting Point: | -33 °C |
| Boiling Point: | 144 °C at 760 mmHg |
| Flash Point: | 48.9 °C |
| Solubility: | 4.6 g/L (20 °C) in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 10-20/22-20 |
| Safety: | 24/25 |
| Transport Information: | UN 2710 3/PG 3 |
| PSA: | 17.07000 |
| LogP: | 2.15570 |
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Chemistry
Molecular Structure of 4-Heptanone (123-19-3):
EINECS: 204-608-9
IUPAC Name: Heptan-4-one
Molecular Formula: C7H14O
Molecular Weight: 114.18546 g/mol
XLogP3-AA: 1.6
H-Bond Donor: 0
H-Bond Acceptor: 1
Canonical SMILES: CCCC(=O)CCC
InChI: InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
InChIKey: HCFAJYNVAYBARA-UHFFFAOYSA-N
Index of Refraction: 1.403
Molar Refractivity: 34.5 cm3
Molar Volume: 141.2 cm3
Surface Tension: 24.9 dyne/cm
Density: 0.808 g/cm3
Melting Point: -33 °C
Flash Point: 48.9 °C
Boiling Point: 144 °C at 760 mmHg
Enthalpy of Vaporization: 38.11 kJ/mol
Vapour Pressure: 5.2 mmHg at 25 °C
Water Solubility: mg/L at 25 °C
Refractive Index: n20/D 1.408(lit.)
BRN: 1699049
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MLD | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,286. | ||
| 2. | eye-rbt 500 mg/24H MLD | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,286. | ||
| 3. | orl-rat LD50:3730 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 28 (1974),313. | ||
| 4. | ihl-rat LCLo:4000 ppm/4H | TXAPA9 Toxicology and Applied Pharmacology. 28 (1974),313. | ||
| 5. | skn-rbt LD50:5660 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 28 (1974),313. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of 4-Heptanone (123-19-3):
Hazard Codes: Xn .gif){kind=small}
Risk Statements: 10-20/22-20
10: Flammable
20/22: Harmful by inhalation and if swallowed
20: Harmful by inhalation
Safety Statements: 24/25
24/25: Avoid contact with skin and eyes
RIDADR: UN 2710 3/PG 3
WGK Germany: 2
RTECS: MJ5600000
HazardClass: 3
PackingGroup: III
Moderately toxic by ingestion, inhalation, 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 emits acrid smoke and fumes. See also KETONES.
Standards and Recommendations
OSHA PEL: TWA 50 ppm
ACGIH TLV: TWA 50 ppm
DOT Classification: 3; Label: Flammable Liquid
Specification
4-Heptanone (123-19-3) is water-soluble flavor with appearance of colorless clear liquid. It is insoluble in water, soluble in alcohol and ether. It is incompatible with strong oxidizing agents, strong reducing agents and strong bases. When heated to decomposition, it yields Carbon monoxide , Carbon dioxide . 4-Heptanone (123-19-3) is also known as Dipropyl ketone ; Propyl ketone ; Heptan-4-one ; Di-n-propyl ketone ; 4-Heptanone (natural) ; FEMA No. 2546 ; NSC 8692 ; UN2710 . It is often used as a solvent for Nitrocellulose , also used in organic synthesis.