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Cas Database

Name	Heptaldehyde	EINECS	203-898-4
CAS No.	111-71-7	Density	0.807 g/cm³
PSA	17.07000	LogP	2.15570
Solubility	Insoluble in water	Melting Point	-43 °C(lit.)
Formula	C₇H₁₄O	Boiling Point	150.4 °C at 760 mmHg
Molecular Weight	114.188	Flash Point	35 °C
Transport Information	UN 3056 3/PG 3	Appearance	colourless liquid
Safety	26-36-37-16-61-60	Risk Codes	10-36/37/38-38-50/53
Molecular Structure		Hazard Symbols	Xi, N
Synonyms	1-Heptaldehyde;Enanthal;Enanthaldehyde;Enanthic aldehyde;Enanthole;Heptanal;Heptanaldehyde;Heptyl aldehyde;NSC 2190;Oenanthal;Oenanthaldehyde;Oenanthic aldehyde;Oenanthol;n-Heptaldehyde;n-Heptanal;n-Heptylaldehyde;	Article Data	628

Heptaldehyde Synthetic route

: 592-41-6
1-hexene

: 111-71-7
heptanal

Conditions

Conditions	Yield
With carbon monoxide; rhodium(I) acetylacetonate; hydrogen; triphenylphosphine In toluene at 100℃; under 10343.2 Torr; for 2h; Autoclave;	81%

: 111-70-6
n-heptan1ol

: 111-71-7
heptanal

Conditions

Conditions	Yield
With pyridine chromium peroxide In dichloromethane for 1.25h; Ambient temperature;	99%
With polymeric complex of oxodiperoxochromium(VI) compound and pyrazine (Pyz-CrO5)n In dichloromethane for 1.5h; Ambient temperature;	99%
With pyridine chromium peroxide In dichloromethane for 1.25h; Product distribution; Ambient temperature; effect of various chromium(VI) based oxidants;	99%

: 6008-84-0
2-hexyl-1,3-dithiolane

: 111-71-7
heptanal

Conditions

Conditions	Yield
With 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane tribromide In methanol; dichloromethane at 20℃; for 0.1h;	97%
With iodosylbenzene In dichloromethane at 20℃; for 0.416667h;	95%
With silica gel In neat (no solvent) at 20℃; for 0.0833333h;	93%
With Clayan for 0.05h; Irradiation; microwave irradiation;	81%

: 50-00-0
formaldehyd

: 592-41-6
1-hexene

: 111-71-7
heptanal

Conditions

Conditions	Yield
With synthesis gas; dicarbonylacetylacetonato rhodium (I); C44H33BrN2P2 In 5,5-dimethyl-1,3-cyclohexadiene at 150℃; under 7500.75 - 30003 Torr; for 3h; Autoclave; Inert atmosphere;	96.3%

: 111-27-3
hexan-1-ol

: 111-71-7
heptanal

Conditions

Conditions	Yield
With oxidase In water at 40℃; for 1.5h; Reformatsky Reaction;	100%
With oxygen In neat (no solvent) at 45℃; for 7h; Solvent; Temperature;	50 %Chromat.

: 111-14-8
oenanthic acid

A: 592-41-6
1-hexene

B: 111-71-7
heptanal

C: 462-18-0
tridecan-7-one

Conditions

Conditions	Yield
With hydrogen In octane at 400℃; under 760.051 Torr; for 6h; Reagent/catalyst;	A 36.6% B 15.3% C 7.6%

: 111-66-0
oct-1-ene

: 111-71-7
heptanal

Conditions

Conditions	Yield
With sodium periodate; [η5-C5H5Ru(CO)2NH2C6H11]BF4 In water; acetonitrile at 60℃; for 3h; Catalytic behavior; Schlenk technique; Inert atmosphere;	98%
With sodium periodate; C53H44As2N2O3Ru In water; ethyl acetate; acetonitrile at 25℃; for 0.5h;	98%
With sodium periodate; C18H14Cl3N2Ru(1+)*F6P(1-) In water; tert-butyl alcohol at 60℃; for 1h; Catalytic behavior; Inert atmosphere; Schlenk technique;	91%

: 111-70-6
n-heptan1ol

A: 111-71-7
heptanal

B: 624-09-9
heptyl heptanoate

Conditions

Conditions	Yield
With dihydrogen peroxide; bromine In hexane; water at 20℃; for 24h;	A 9% B 91%
With pyridine; 4-acetylamino-2,2,6,6-tetramethylpiperidine-N-oxyl; iodine; sodium hydrogencarbonate In dichloromethane; water at 20 - 25℃; for 3h;	A 12.9% B 87.1%
With chloro-tris-(2-methoxy-phenyl)-methane In dichloromethane for 9h; Ambient temperature;	A 28% B 57%
With chromium(VI) oxide; aluminum oxide In hexane for 15h; Ambient temperature;	A 47% B 48%
With 4-acetylamino-2,2,6,6-tetramethyl-1-piperidinoxy; iodine; sodium hydrogencarbonate In dichloromethane; water at 20 - 22℃; for 3h;	A 36 %Chromat. B 22 %Chromat.

: 56438-09-6
1,1-diacetoxy-heptane

: 111-71-7
heptanal

Conditions

Conditions	Yield
With 2,6-dicarboxypyridinium chlorochromate In acetonitrile at 20℃; for 0.25h;	96%
With tetra-N-butylammonium tribromide In methanol at 20℃; for 0.25h;	95%
With carbon tetrabromide In acetonitrile for 3h; Heating;	87%

: 111-70-6
n-heptan1ol

A: 111-71-7
heptanal

B: 111-14-8
oenanthic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; tetra(n-butyl)ammonium hydrogensulfate; sodium tungstate In tert-butyl alcohol at 90℃;	A 11% B 89%
With 1-methyl-3-(2-oxo-2-(2,2,6,6-tetramethyl-1-ylooxy-4-piperidoxyl)ethyl)imidazolium chloride; 1-(carboxymethyl)-3-methylimidazolium chloride; oxygen; sodium nitrite In water at 59.84℃; under 7500.75 Torr; for 12h; Inert atmosphere;	A 76% B 12%
With C30H24N2O7W; dihydrogen peroxide In water; acetonitrile for 17h; Reflux;	A 72% B 17%

Heptaldehyde Chemical Properties

Molecular formula:C₇H₁₄O
Molar mass:114.18
Appearance:Clear liquid
Density:0.80902 at 30 °C
Melting point:-43.3 °C, 230 K, -46 °F
Boiling point:152.8 °C, 426 K, 307 °F
Solubility in water:Slightly soluble

Heptaldehyde Uses

Heptanal or heptanaldehyde is an alkyl aldehyde with a strong fruity odor which is used as an ingredient in cosmetics, perfumes, and flavors.
Industrially,Heptanal is used in the manufacture of 1-heptanol and ethyl heptanoate.

Heptaldehyde Toxicity Data With Reference

1.		orl-rat LD50:14 g/kg		FDRLI* Food and Drug Research Labs., Papers .(Waverly, NY.: )1976,123.
2.		orl-mus LD50:20 g/kg		BIJOAK Biochemical Journal. 34 (1940),1196.

Heptaldehyde Consensus Reports

Reported in EPA TSCA Inventory.

Heptaldehyde Safety Profile

Mildly toxic by ingestion. Flammable liquid. When heated to decomposition it emits acrid smoke.

Heptaldehyde Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

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