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| CAS No.: | 111-14-8 |
|---|---|
| Name: | Heptanoic acid |
| Article Data: | 479 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C7H14O2 |
| Molecular Weight: | 130.187 |
| Synonyms: | 1-Hexanecarboxylicacid;Enanthic acid;Enanthylic acid;Heptoic acid;Heptylic acid;Oenanthic acid;Oenanthylic acid;n-Heptanoic acid;n-Heptoic acid;n-Heptylicacid; |
| EINECS: | 203-838-7 |
| Density: | 0.938 g/cm3 |
| Melting Point: | -10.5 ºC |
| Boiling Point: | 222.6 ºC at 760 mmHg |
| Flash Point: | 99.2 ºC |
| Solubility: | 0.24 g/100 mL (15 ºC) in water |
| Appearance: | clear to light yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-28-36/37/39-45-28A |
| Transport Information: | UN 3265 8/PG 3 |
| PSA: | 37.30000 |
| LogP: | 2.04140 |
| Conditions | Yield |
|---|---|
| With oxygen; potassium carbonate In water at 50℃; for 24h; Green chemistry; | 100% |
| With 4-methoxy-TEMPO; sodium hypochlorite; Aliquat 336; potassium bromide In dichloromethane; water at 0℃; for 0.0833333h; pH = 8.6; | 96% |
| With dichloro(1,5-cyclooctadiene)ruthenium(II); C30H30N3P2(1+)*Cl(1-); potassium hydroxide In toluene at 120℃; for 24h; Time; Inert atmosphere; Schlenk technique; | 95% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; 6-molybdo-6-tungstophosphoric acid/Al/C In tert-butyl alcohol at 60℃; for 4h; | 100% |
| With [Me(n-Oct)3N]3{PO4[WO(O2)2]4}; dihydrogen peroxide In water; 1,2-dichloro-ethane at 95℃; for 5h; Catalytic behavior; Reagent/catalyst; Temperature; Concentration; Reflux; Green chemistry; | 97% |
| With jones reagent; osmium(VIII) oxide In water; acetone for 20h; Ambient temperature; | 85% |
| Conditions | Yield |
|---|---|
| With C4H11FeMo6NO24(3-)*3C16H36N(1+); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 8h; Green chemistry; | 99% |
| With water; oxygen at 100℃; for 24h; | 98% |
| With periodic acid; pyridinium chlorochromate In acetonitrile for 1.5h; | 97% |
non-2-yne
oenanthic acid
| Conditions | Yield |
|---|---|
| With ruthenium(IV) oxide; Oxone; sodium hydrogencarbonate In water; ethyl acetate; acetonitrile at 20℃; for 1h; | 99% |
7-tetradecyne
oenanthic acid
| Conditions | Yield |
|---|---|
| With ruthenium(IV) oxide; Oxone; sodium hydrogencarbonate In water; ethyl acetate; acetonitrile at 20℃; for 1h; | 99% |
| Conditions | Yield |
|---|---|
| enzyme from Synechocystis sp. PCC 6803 In phosphate buffer at 30℃; for 12h; pH=7.2; | 99% |
| Conditions | Yield |
|---|---|
| With ruthenium(IV) oxide; Oxone; sodium hydrogencarbonate In water; ethyl acetate; acetonitrile at 20℃; for 1h; | 98% |
| With iodosylbenzene; tris(triphenylphosphine)ruthenium(II) chloride In dichloromethane for 0.0833333h; Ambient temperature; | 81% |
| ruthenium(IV) oxide In tetrachloromethane at 15 - 20℃; electrolyse: aq. buffered NaCl (pH 4), platinum electrodes, 20 mA/cm2, electricity: 11.3 F/mol; | 76% |
Se-methyl heptaneselenoate
oenanthic acid
| Conditions | Yield |
|---|---|
| With water; calcium carbonate; mercury dichloride In acetonitrile for 1h; Ambient temperature; | 97% |
| Conditions | Yield |
|---|---|
| With copper(l) chloride In tetrahydrofuran at -10℃; | 95% |
| With copper(I) bromide at -5℃; for 1h; Mechanism; Product distribution; other solvents, Grignard reagents, catalyst and temperature; |
hept-6-ynoic acid
oenanthic acid
| Conditions | Yield |
|---|---|
| With ethanol; lithium; nickel dichloride; 4,4'-di-tert-butylbiphenyl In tetrahydrofuran at 20℃; for 12h; | 95% |
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IUPAC Name: Heptanoic acid
Molecular Formula: C7H14O2
Molecular Weight: 130.18 g/mol
SMILES: C(CC(O)=O)CCCC
InChI: InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
EINECS: 203-838-7
Product Categories: Pharmaceutical Intermediates; Alkylcarboxylic Acids; Monofunctional & alpha,omega-Bifunctional Alkanes; Monofunctional Alkanes; Aliphatics; Carboxylic Acids
Stability: Stable. Incompatible with strong oxidizing agents, bases, reducing agents. Combustible. Protect from light.
Water Solubility: 0.24 g/100 mL (15 °C)
Index of Refraction: 1.432
Molar Refractivity: 36.04 cm3
Molar Volume: 138.7 cm3
Polarizability: 14.28×10-24 cm3
Surface Tension: 32.9 dyne/cm
Density: 0.938 g/cm3
Flash Point: 99.2 °C
Enthalpy of Vaporization: 48.52 kJ/mol
Boiling Point: 222.6 °C at 760 mmHg
Melting Point: -10.5 °C
Vapour Pressure of Heptanoic acid (CAS NO.111-14-8): 0.0578 mmHg at 25 °C
Heptanoic acid (CAS NO.111-14-8) is used in the preparation of esters, such as ethyl heptanoate, which are used in fragrances and as artificial flavors.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 1200mg/kg (1200mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Acta Pharmacologica et Toxicologica. Vol. 18, Pg. 141, 1961. |
| mouse | LD50 | oral | 6400mg/kg (6400mg/kg) | Biochemical Journal. Vol. 34, Pg. 1196, 1940. | |
| rat | LD50 | oral | 7gm/kg (7000mg/kg) | Food & Drug Research Laboratories, Inc., Papers. Vol. 123, Pg. -, 1976. |
Reported in EPA TSCA Inventory.
Hazard Codes: 
C
Risk Statements: 34
R34:Causes burns.
Safety Statements: 26-28-36/37/39-45-28A
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 3265 8/PG 3
WGK Germany: 1
RTECS: MJ1575000
HazardClass: 8
PackingGroup of Heptanoic acid (CAS NO.111-14-8): III
Heptanoic acid (CAS NO.111-14-8), its Synonyms are 1-Hexanecarboxylic acid ; Enanthic acid ; Enanthylic acid ; Heptoic acid ; Heptylic acid ; Oenanthic acid ; Oenanthylic acid ; N-Heptanoic acid . It is colourless liquid with a pungent and rancid odour. It contributes to the odor of some rancid oils. It is slightly soluble in water, but very soluble in ethanol and ether.
