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111-14-8

Basic Information
CAS No.: 111-14-8
Name: Heptanoic acid
Article Data: 479
Molecular Structure:
Molecular Structure of 111-14-8 (Heptanoic acid)
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: CorrosiveC
Risk Codes: 34
Safety: 26-28-36/37/39-45-28A
Transport Information: UN 3265 8/PG 3
PSA: 37.30000
LogP: 2.04140
Synthetic route
111-70-6

n-heptan1ol

111-14-8

oenanthic acid

Conditions
ConditionsYield
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%
111-66-0

oct-1-ene

111-14-8

oenanthic acid

Conditions
ConditionsYield
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%
111-71-7

heptanal

111-14-8

oenanthic acid

Conditions
ConditionsYield
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%
19447-29-1

non-2-yne

111-14-8

oenanthic acid

Conditions
ConditionsYield
With ruthenium(IV) oxide; Oxone; sodium hydrogencarbonate In water; ethyl acetate; acetonitrile at 20℃; for 1h;99%
35216-11-6

7-tetradecyne

111-14-8

oenanthic acid

Conditions
ConditionsYield
With ruthenium(IV) oxide; Oxone; sodium hydrogencarbonate In water; ethyl acetate; acetonitrile at 20℃; for 1h;99%
629-08-3

heptanenitrile

111-14-8

oenanthic acid

Conditions
ConditionsYield
enzyme from Synechocystis sp. PCC 6803 In phosphate buffer at 30℃; for 12h; pH=7.2;99%
629-05-0

n-octyne

111-14-8

oenanthic acid

Conditions
ConditionsYield
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%
67132-63-2

Se-methyl heptaneselenoate

111-14-8

oenanthic acid

Conditions
ConditionsYield
With water; calcium carbonate; mercury dichloride In acetonitrile for 1h; Ambient temperature;97%
57-57-8

β-Propiolactone

693-04-9

butyl magnesium bromide

111-14-8

oenanthic acid

Conditions
ConditionsYield
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;
30964-00-2

hept-6-ynoic acid

111-14-8

oenanthic acid

Conditions
ConditionsYield
With ethanol; lithium; nickel dichloride; 4,4'-di-tert-butylbiphenyl In tetrahydrofuran at 20℃; for 12h;95%
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Chemistry


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/cm
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

Uses

 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.

Toxicity Data With Reference

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.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Hazard Codes: CorrosiveC
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

Specification

 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.