ChemicalBook--->CAS DataBase List--->111-71-7

111-71-7

111-71-7 Structure

111-71-7 Structure
IdentificationMore
[Name]

Heptaldehyde
[CAS]

111-71-7
[Synonyms]

1-HEPTALDEHYDE
1-HEPTANAL
ALDEHYDE C-7
ENANTHAL
ENANTHALDEHYDE
ENAPTHALDEHYDE
FEMA 2540
FEMA 2541
FEMA 2542
HEPTALDEHYDE
HEPTANAL
HEPTYL ALDEHYDE
N-HEPTALDEHYDE
N-HEPTANAL
N-HEPTANALDEHYDE
N-HEPTYL ALDEHYDE
OENANTHALDEHYDE
1-hexanecarbaldehyde
Enanthic aldehyde
enanthicaldehyde
[EINECS(EC#)]

203-898-4
[Molecular Formula]

C7H14O
[MDL Number]

MFCD00007028
[Molecular Weight]

114.19
[MOL File]

111-71-7.mol
Chemical PropertiesBack Directory
[Appearance]

colourless liquid
[Melting point ]

-43 °C (lit.)
[Boiling point ]

153 °C (lit.)
[density ]

0.817 g/mL at 25 °C(lit.)
[vapor pressure ]

3 hPa (20 °C)
[FEMA ]

2540
[refractive index ]

n20/D 1.413(lit.)
[Fp ]

95 °F
[storage temp. ]

Flammables area
[solubility ]

1.25g/l insoluble
[form ]

Powder, Crystals or Chunks
[color ]

White to light yellow-beige
[Odor]

at 1.00 % in dipropylene glycol. fresh aldehydic fatty green herbal wine-lee ozone
[Stability:]

Stable. May be light sensitive. Flammable-readily forms explosive mixtures with air. Incompatible with strong oxidizing agents, strong bases, strong reducing agents.
[explosive limit]

1.1-5.2%(V)
[Odor Threshold]

0.00018ppm
[Odor Type]

green
[Water Solubility ]

insoluble
[Sensitive ]

Hygroscopic
[JECFA Number]

95
[Merck ]

14,4658
[BRN ]

1560236
[Dielectric constant]

9.1(Ambient)
[LogP]

2.8 at 20℃
[CAS DataBase Reference]

111-71-7(CAS DataBase Reference)
[NIST Chemistry Reference]

Heptanal(111-71-7)
[EPA Substance Registry System]

111-71-7(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xi,N
[Risk Statements ]

R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin .
R38:Irritating to the skin.
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S37:Wear suitable gloves .
S16:Keep away from sources of ignition-No smoking .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S60:This material and/or its container must be disposed of as hazardous waste .
[RIDADR ]

UN 3056 3/PG 3
[WGK Germany ]

1
[RTECS ]

MI6900000
[Autoignition Temperature]

250 °C
[Hazard Note ]

Irritant
[TSCA ]

Yes
[HazardClass ]

3
[PackingGroup ]

III
[HS Code ]

29121900
[Hazardous Substances Data]

111-71-7(Hazardous Substances Data)
[Toxicity]

LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Potassium hydroxide-->Sodium bisulfite-->Castor oil-->Rose Oil-->Ricinoleic acid-->METHYL 10-UNDECENOATE-->Perilla oil-->MethylRicinoleate(9c,12OH)-->1-Octen-3-one-->S-2-Methylbutanal-->(R)-2-methylbutanal-->2-ethylvaleraldehyde
[Preparation Products]

Undecenoic acid-->Heptanoic acid-->1-Heptanol-->gamma-Nonanolactone-->alpha-Amylcinnamaldehyde-->Methyl trans-2-nonenoate-->10-Undecenal-->heptanal oxime-->trans,trans-2,4-Undecadienal-->HEPTALDEHYDE SODIUM BISULFITE-->ALPHA-AMYLCINNAMYL ALCOHOL-->METHYL 2-OCTYNOATE-->4-Heptylmorpholine-->FEMA 3710
Hazard InformationBack Directory
[General Description]

A colorless, oily liquid with a penetrating fruity odor. Insoluble in water and less dense than water. Hence floats on water. Flash point near 141°F. Used to make perfumes and pharmaceuticals.
[Reactivity Profile]

N-HEPTALDEHYDE(111-71-7) may undergo exothermic self-condensation or polymerization reactions in the presence of acids. May generate flammable and/or toxic gases with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Is readily oxidized to give heptanoic acid. Can react with air to give first peroxo acids, and ultimately heptanoic acid. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The presence of stabilizers (antioxidants) retards autoxidation. Incompatible with strong oxidizers, bases and reducing agents.
[Air & Water Reactions]

Flammable. Insoluble in water.
[Hazard]

Combustible.
[Health Hazard]

May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
[Fire Hazard]

HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
[Description]

Heptanal has a very strong, fatty, harsh, pungent odor and an unpleasant, fatty taste. Heptanal is obtained by distilling castor oil, preferably under reduced pressure.
[Chemical Properties]

colourless liquid
[Chemical Properties]

Heptanal has a very strong, fatty, harsh, pungent odor and an unpleasant, fatty taste.
[Occurrence]

Heptanal is a constituent of the essential oils of ylang-ylang, clary sage, California lemon, bitter orange, rose and hyacinth Also reported found in cocoa, buckwheat, elderberry fruit and juice and babaco fruit (Carica pentagona Heilborn)
[Definition]

ChEBI: Heptanal is an n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. It has a role as a biomarker. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.
[Preparation]

Obtained by distilling castor oil, preferably under reduced pressure.
[Aroma threshold values]

Detection: 3 to 60 ppb.
[Synthesis Reference(s)]

Journal of the American Chemical Society, 105, p. 6285, 1983 DOI: 10.1021/ja00358a017
The Journal of Organic Chemistry, 31, p. 3446, 1966 DOI: 10.1021/jo01348a534
[Metabolism]

Aldehyde C-7 (heptaldehyde) is readily oxidized in the animal body to the corresponding fatty acid, which then undergoes ?-oxidation and is eventually oxidized to carbon dioxide and water . Boyland was unable to detect pimelic acid in the urine of rats fed heptanal, indicating that the compound was probably completely oxidized in the body. The finding of tumour-inhibiting action by malonic acid supported the possibility of ω-oxidation leading to the formation of glutaric and malonic acids, although the intermediate pimelic acid was not isolated. Yoshida et al. found that heptanal was not utilized as an energy source by chicks when fed at 5% in the diet for 6 days, although the diet was palatable and caused no deaths. Direct evidence was obtained by Erwin & Deitrich for the oxidation in rat, monkey and bovine brain of heptanal and other aldehydes that may arise from biologically active amines in the brain. Aldehyde-oxidizing activity was present in all the areas of bovine brain studied. It was suggested that brain aldehyde dehydrogenase may be important in oxidizing aldehydes from exogenous sources.
[Purification Methods]

Dry n-heptaldehyde with CaSO4 or Na2SO4 and fractionally distil it under reduced pressure. More extensive purification is by precipitation as the bisulfite compound (formed by adding the aldehyde to saturated aqueous NaHSO3) which is filtered off and recrystallised from hot H2O. The crystals, after being filtered and washed well with H2O, are hydrolysed by adding 700mL of aqueous Na2CO3 (12.5% w/w of anhydrous Na2CO3) per 100g of aldehyde. The aldehyde is then steam distilled off, separated, dried with CuSO4 and distilled under reduced pressure in a slow stream of nitrogen. [McNesby & Davis J Am Chem Soc 76 2148 1954, Beilstein 1 H 695, 1 I 357, 1 II 750, 1 III 2844, 1 IV 3314.]
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

heptanal(111-71-7).msds
Questions And AnswerBack Directory
[Uses]

Heptanal or heptanaldehyde is an alkyl aldehyde. It is a colourless liquid with a strong fruity odor, which is used as precursor to components in perfumes and lubricants.

Spectrum DetailBack Directory
[Spectrum Detail]

Heptaldehyde(111-71-7)MS
Heptaldehyde(111-71-7)1HNMR
Heptaldehyde(111-71-7)13CNMR
Heptaldehyde(111-71-7)IR1
Heptaldehyde(111-71-7)IR2
Heptaldehyde(111-71-7)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

Heptaldehyde, stabilized, 95%(111-71-7)
[Alfa Aesar]

Heptanal, 97%(111-71-7)
[Sigma Aldrich]

111-71-7(sigmaaldrich)
[TCI AMERICA]

Heptanal,>95.0%(GC)(111-71-7)
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